Mrv0541 05061307382D
38 44 0 0 0 0 999 V2000
6.4641 1.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9240 2.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3839 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8439 1.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7342 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5738 3.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4936 -2.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3333 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1941 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1139 2.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1139 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0337 1.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4641 -0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7637 2.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9535 -1.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8734 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3038 -2.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6033 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6540 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4936 2.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3038 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7637 0.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2236 -0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6835 -0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5738 -1.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4135 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0337 -0.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9535 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3839 -1.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6835 1.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0042 -0.8348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2236 3.5307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.7702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6033 -1.1466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8439 -2.7057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0632 1.6598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9240 -1.7702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.5952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 1 1 0 0 0 0
9 3 2 0 0 0 0
9 5 1 0 0 0 0
10 2 1 0 0 0 0
10 4 2 0 0 0 0
10 6 1 0 0 0 0
11 3 1 0 0 0 0
12 4 1 0 0 0 0
13 5 2 0 0 0 0
14 6 2 0 0 0 0
15 7 2 0 0 0 0
16 8 2 0 0 0 0
17 7 1 0 0 0 0
18 8 1 0 0 0 0
19 11 2 0 0 0 0
19 13 1 0 0 0 0
20 12 2 0 0 0 0
20 14 1 0 0 0 0
21 11 1 0 0 0 0
22 12 1 0 0 0 0
22 21 1 0 0 0 0
23 15 1 0 0 0 0
24 16 1 0 0 0 0
24 23 2 0 0 0 0
25 17 2 0 0 0 0
26 18 2 0 0 0 0
27 21 2 0 0 0 0
27 23 1 0 0 0 0
27 25 1 0 0 0 0
28 22 2 0 0 0 0
28 24 1 0 0 0 0
28 26 1 0 0 0 0
29 19 1 0 0 0 0
29 25 1 0 0 0 0
30 20 1 0 0 0 0
30 26 1 0 0 0 0
31 13 1 0 0 0 0
32 14 1 0 0 0 0
33 15 1 0 0 0 0
34 16 1 0 0 0 0
35 17 1 0 0 0 0
36 18 1 0 0 0 0
37 29 2 0 0 0 0
38 30 2 0 0 0 0
M END
> <DATABASE_ID>
FDB012472
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=CC2=C(C(O)=C1)C(=O)C1=C(O)C=C(O)C3=C4C(O)=CC(O)=C5C(=O)C6=C(C=C(C)C=C6O)C(C2=C13)=C45
> <INCHI_IDENTIFIER>
InChI=1S/C30H18O8/c1-9-3-11-19(13(31)5-9)29(37)25-17(35)7-15(33)23-24-16(34)8-18(36)26-28(24)22(21(11)27(23)25)12-4-10(2)6-14(32)20(12)30(26)38/h3-8,31-36H,1-2H3
> <INCHI_KEY>
YLILOANQCQKPOD-UHFFFAOYSA-N
> <FORMULA>
C30H18O8
> <MOLECULAR_WEIGHT>
506.4591
> <EXACT_MASS>
506.100167552
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
51.1511340881561
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7,11,13,16,18,22-hexahydroxy-5,24-dimethylheptacyclo[13.11.1.1²,¹⁰.0³,⁸.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(27),2(28),3(8),4,6,10,12,14,16,18,21(26),22,24-tridecaene-9,20-dione
> <ALOGPS_LOGP>
3.99
> <JCHEM_LOGP>
8.024315344666666
> <ALOGPS_LOGS>
-5.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
4.471227883026972
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5294788338363703
> <JCHEM_PKA_STRONGEST_BASIC>
11.29126967391554
> <JCHEM_POLAR_SURFACE_AREA>
155.52
> <JCHEM_REFRACTIVITY>
140.2336
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.00e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7,11,13,16,18,22-hexahydroxy-5,24-dimethylheptacyclo[13.11.1.1²,¹⁰.0³,⁸.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(27),2(28),3(8),4,6,10,12,14,16,18,21(26),22,24-tridecaene-9,20-dione
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB012472
> <GENERIC_NAME>
Protohypericin
$$$$