(1S,6R,8S,9R,11R,12S,15S,16R,19R,20S,21R)-8,9,19-trihydroxy-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-2-en-5-one
PubChem CID: 101306753
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCC4CCCCC4C3CCC2C2CCCCC12 |
| Np Classifier Class | Serratane triterpenoids |
| Deep Smiles | OC[C@@]C)[C@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC[C@H]C=C7)CC=O)[C@@H][C@]6C)C[C@@H]O)[C@H]C6C)C))O)))))))))))))C)))))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CC3CCC4CCCCC4C3CCC2C2CCCCC12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 926.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,6R,8S,9R,11R,12S,15S,16R,19R,20S,21R)-8,9,19-trihydroxy-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-2-en-5-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O5 |
| Scaffold Graph Node Bond Level | O=C1CC2=CC3CCC4CCCCC4C3CCC2C2CCCCC12 |
| Inchi Key | HKTRVQKOJIKDSB-AGWHVNJWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | lycoclavanin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=CC, CC(C)=O, CO |
| Compound Name | (1S,6R,8S,9R,11R,12S,15S,16R,19R,20S,21R)-8,9,19-trihydroxy-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-2-en-5-one |
| Exact Mass | 488.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 488.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H48O5/c1-26(2)24-19(32)13-17-14-27(3)11-9-22-28(4,12-10-23(34)30(22,6)16-31)21(27)8-7-18(17)29(24,5)15-20(33)25(26)35/h14,18,20-25,31,33-35H,7-13,15-16H2,1-6H3/t18-,20+,21-,22+,23+,24-,25+,27-,28+,29+,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=C2)CC(=O)[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)(CC[C@H]([C@]3(C)CO)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Lycopodium Clavatum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729