Mrv0541 02241216202D
33 36 0 0 1 0 999 V2000
2.2332 -1.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5188 -1.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8043 -1.5578 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0898 -1.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6246 -1.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6246 -2.3828 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0898 -2.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8043 -2.3828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5188 -2.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2332 -2.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2975 -3.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4772 -3.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3391 -2.7953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8043 -0.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5188 -0.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2332 0.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9477 -0.3203 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9477 -1.1453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7323 -1.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2173 -0.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7323 -0.0653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8043 -3.2078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9477 0.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9477 -1.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7323 0.7597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0179 1.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4468 1.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1613 0.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8758 1.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5902 0.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3047 1.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5292 0.1482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5902 -0.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
3 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
1 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
6 13 1 1 0 0 0
3 14 1 1 0 0 0
2 15 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
1 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
17 21 1 0 0 0 0
8 22 1 6 0 0 0
17 23 1 6 0 0 0
18 24 1 1 0 0 0
21 25 1 0 0 0 0
25 26 1 1 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
21 32 1 1 0 0 0
30 33 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016013
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@]1(CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@@H](C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25-,26-,28+,29-,30+/m0/s1
> <INCHI_KEY>
CAHGCLMLTWQZNJ-HGKXYCPESA-N
> <FORMULA>
C30H50O
> <MOLECULAR_WEIGHT>
426.7174
> <EXACT_MASS>
426.386166222
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
55.174086177399076
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5S,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-14-[(2S)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol
> <ALOGPS_LOGP>
7.72
> <JCHEM_LOGP>
7.706672521
> <ALOGPS_LOGS>
-6.06
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.553786825962863
> <JCHEM_PKA_STRONGEST_BASIC>
-0.806973642323843
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
134.54469999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.76e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(+)-tirucallol
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB016013
> <GENERIC_NAME>
Tirucallol
$$$$