15,16-Dinor-8(17),11-labdadien-13-one
PubChem CID: 13994560
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| Compound Synonyms | 76497-69-3, 15,16-Dinor-8(17),11-labdadien-13-one, 15,16-Dinorlabda-8(17),11-dien-13-one, CHEMBL2332436, (E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one, (E)-4-((1S,4aS,8aS)-5,5,8a-Trimethyl-2-methylenedecahydronaphthalen-1-yl)but-3-en-2-one, 15,16-Dir-8(17),11-labdadien-13-one, HY-N9158, BDBM50429855, AKOS032948642, FS-9019, CS-0158861, (3e)-4-[(1s,4as,8as)-decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]-3-buten-2-one |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 415.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P17706, P18031 |
| Iupac Name | (E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one |
| Prediction Hob | 1.0 |
| Target Id | NPT1210, NPT178 |
| Xlogp | 5.0 |
| Molecular Formula | C18H28O |
| Prediction Swissadme | 0.0 |
| Inchi Key | GWLGWWOKIBLQJF-YGUYEABBSA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -4.857 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.777 |
| Compound Name | 15,16-Dinor-8(17),11-labdadien-13-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 260.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.214 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 260.399 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.4537102 |
| Inchi | InChI=1S/C18H28O/c1-13-7-10-16-17(3,4)11-6-12-18(16,5)15(13)9-8-14(2)19/h8-9,15-16H,1,6-7,10-12H2,2-5H3/b9-8+/t15-,16-,18+/m0/s1 |
| Smiles | CC(=O)/C=C/[C@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Heyneana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all