(1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
PubChem CID: 101614311
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | C/C=CCC)C))/CC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H][C@H]6C))O)))))))))))))C)))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Classyfire Subclass | Cycloartanols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H52O |
| Scaffold Graph Node Bond Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BHLIFYSVSGTVMZ-MDSWOMCASA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.935483870967742 |
| Logs | -6.587 |
| Rotatable Bond Count | 5.0 |
| Logd | 6.029 |
| Synonyms | cyclofuntumienol |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CO |
| Compound Name | (1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 440.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -8.630887200000002 |
| Inchi | InChI=1S/C31H52O/c1-8-23(20(2)3)10-9-21(4)24-13-15-29(7)27-12-11-25-22(5)26(32)14-16-30(25)19-31(27,30)18-17-28(24,29)6/h8,20-22,24-27,32H,9-19H2,1-7H3/b23-8-/t21-,22+,24-,25+,26+,27+,28-,29+,30-,31+/m1/s1 |
| Smiles | C/C=C(/CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@H]5C)O)C)C)\C(C)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Diplospora Dubia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Funtumia Elastica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Leucas Volkensii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Prostanthera Prunelloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Vincetoxicum Stauntonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all