Cannabinoids
PubChem CID: 9852188
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| Compound Synonyms | Nabiximols, Cannabinoids, Nabidiolex, Tetranabinex, (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol, 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol, 56575-23-6, GW 1000, GW-1000, CHEMBL3833333, SCHEMBL19858620, CHEBI:67194, DB14011, GW 1000-02 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Cannabinoids |
| Deep Smiles | CCCCCcccO)ccc6)OC[C@H][C@H]6C=CC)CC6))))))C)C.CCCCCcccO)ccc6)O))[C@@H]C=CC)CC[C@H]6C=C)C |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Benzopyrans |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 853.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol, 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H60O4 |
| Inchi Key | SSNHGLKFJISNTR-DYSNNVSPSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | cannabinoids |
| Esol Class | Insoluble |
| Functional Groups | C=C(C)C, CC(C)=CC, cO, cOC |
| Compound Name | Cannabinoids |
| Exact Mass | 628.449 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 628.449 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 628.9 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/2C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15, 1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,16-17,22H,5-10H2,1-4H3, 11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t16-,17-, 17-,18+/m10/s1 |
| Smiles | CCCCCC1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O.CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)C)O |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11248677