Abieta-8,11,13,15-tetraen-18-oic acid
PubChem CID: 15929992
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| Compound Synonyms | Abieta-8,11,13,15-tetraen-18-oic acid, CHEMBL3590338, 82276-84-4, DTXSID401025756, BDBM50539706, (1R,4aS,10aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4aS,10aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Target Id | NPT1464 |
| Xlogp | 5.9 |
| Molecular Formula | C20H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NGBRPGLXCQJIPU-MISYRCLQSA-N |
| Fcsp3 | 0.55 |
| Logs | -4.537 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.873 |
| Compound Name | Abieta-8,11,13,15-tetraen-18-oic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 298.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.954159381818182 |
| Inchi | InChI=1S/C20H26O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12,17H,1,5,7,9-11H2,2-4H3,(H,21,22)/t17-,19-,20-/m1/s1 |
| Smiles | CC(=C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pinus Massoniana (Plant) Rel Props:Source_db:cmaup_ingredients