Mrv0541 02241219532D
32 36 0 0 0 0 999 V2000
-2.4945 -1.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4945 -2.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7804 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0664 -2.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0664 -1.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7804 -0.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3510 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3632 -2.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3632 -1.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3510 -0.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0746 -0.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0746 -0.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3632 0.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3510 -0.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7858 -1.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4945 -0.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4945 -0.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7858 0.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0968 0.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7618 1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9486 1.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2126 -2.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1939 -3.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3669 -3.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3929 1.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6438 2.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5852 1.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0746 -1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0664 -0.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3632 -0.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2126 -0.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0869 3.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
2 3 1 0 0 0 0
2 22 2 0 0 0 0
3 4 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 29 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
12 13 2 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 32 1 0 0 0 0
M END
> <DATABASE_ID>
FDB002249
> <DATABASE_NAME>
foodb
> <SMILES>
CC12CCC(C1C1=CCC3C4(C)C=CC(=O)C(C)(C)C4CCC3(C)C1(C)CC2)C(=C)CO
> <INCHI_IDENTIFIER>
InChI=1S/C30H44O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h8,12,14,20,22-23,25,31H,1,9-11,13,15-18H2,2-7H3
> <INCHI_KEY>
ZQIULKXWJGSFAC-UHFFFAOYSA-N
> <FORMULA>
C30H44O2
> <MOLECULAR_WEIGHT>
436.6692
> <EXACT_MASS>
436.334130652
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
52.82640387804743
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
8-(3-hydroxyprop-1-en-2-yl)-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosa-10,15-dien-17-one
> <ALOGPS_LOGP>
6.18
> <JCHEM_LOGP>
6.323047038333334
> <ALOGPS_LOGS>
-6.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.94547671982883
> <JCHEM_PKA_STRONGEST_BASIC>
-1.9475068181172297
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
133.804
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.30e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8-(3-hydroxyprop-1-en-2-yl)-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosa-10,15-dien-17-one
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB002249
> <GENERIC_NAME>
Manglupenone
$$$$