Vulgarol B
PubChem CID: 91748781
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| Compound Synonyms | Vulgarol B, (8S)-2,6,6,11-tetramethyltricyclo(5.4.0.02,8)undec-10-en-9-ol, (8S)-2,6,6,11-tetramethyltricyclo[5.4.0.02,8]undec-10-en-9-ol, Q67880154, 70223-62-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C3CCCC2C3C1 |
| Np Classifier Class | Longipinane sesquiterpenoids |
| Deep Smiles | OCC=CC)CC[C@H]6C4C)CCCC7C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C3CCCC2C3C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (8S)-2,6,6,11-tetramethyltricyclo[5.4.0.02,8]undec-10-en-9-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=CC2C3CCCCC2C3C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQPMEWZJPNAPBK-IDTBKSBVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -2.495 |
| Rotatable Bond Count | 0.0 |
| Logd | -1.421 |
| Synonyms | vulgarol b |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | Vulgarol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.4112071999999998 |
| Inchi | InChI=1S/C15H24O/c1-9-8-10(16)12-13-11(9)15(12,4)7-5-6-14(13,2)3/h8,10-13,16H,5-7H2,1-4H3/t10?,11?,12-,13?,15?/m0/s1 |
| Smiles | CC1=CC([C@H]2C3C1C2(CCCC3(C)C)C)O |
| Nring | 11.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1280419 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1246 - 3. Outgoing r'ship
FOUND_INto/from Cymbopogon Jwarancusa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1509023 - 4. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Goniothalamus Wightii (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.958563 - 6. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all