Hardwickiic acid
PubChem CID: 15559629
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| Compound Synonyms | Hardwickiic acid, (-)-Hardwickic Acid, (-)-Hardwickiic acid, 1782-65-6, (4AR,5S,6R,8AR)-5-[2-(FURAN-3-YL)ETHYL]-5,6,8A-TRIMETHYL-3,4,4A,6,7,8-HEXAHYDRONAPHTHALENE-1-CARBOXYLIC ACID, (4~{a}~{R},5~{S},6~{R},8~{a}~{R})-5-[2-(furan-3-yl)ethyl]-5,6,8~{a}-trimethyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid, (5R,8R,9S,10R)-(-)-Hardwikiic acid, Hardwickiic acid, (-)-, CHEMBL461615, MEGxp0_001619, ACon1_001998, HY-N3990, AKOS040761815, NCGC00179931-01, DA-48558, MS-24669, BRD-K78473285-001-01-5, UK0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCC3CCCCC32)C1 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | OC=O)C=CCC[C@H][C@@]6C)CC[C@H][C@]6C)CCcccoc5))))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCCC2CCC1CCOC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H28O3 |
| Scaffold Graph Node Bond Level | C1=CC2CCCC(CCc3ccoc3)C2CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HHWOKJDCJVESIF-JBCDFXQESA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.65 |
| Logs | -4.23 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.837 |
| Synonyms | (-) hardwickic acid, (-)-hardwickic acid, hardwickiic acid,(-)- |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C(=O)O, coc |
| Compound Name | Hardwickiic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.245703765217391 |
| Inchi | InChI=1S/C20H28O3/c1-14-7-10-20(3)16(18(21)22)5-4-6-17(20)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22)/t14-,17-,19+,20+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=COC=C3)CCC=C2C(=O)O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Brachypodum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Croton Persimilis (Plant) Rel Props:Reference:ISBN:9788172360818 - 3. Outgoing r'ship
FOUND_INto/from Ipomoea Nil (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Volkameria Inermis (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362133