(-)-(1S,6S,9R,10R)-9alpha-Hydroxyamorpha-4,7(11)-diene

Details

• Internal ID: 942cd90a-dabf-49e9-ab4e-8e75d9f4ed91
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,2R,4aS,8aS)-1,6-dimethyl-4-propan-2-ylidene-2,3,4a,7,8,8a-hexahydro-1H-naphthalen-2-ol
• SMILES (Canonical): CC1C2CCC(=CC2C(=C(C)C)CC1O)C
• SMILES (Isomeric): C[C@@H]1[C@H]2CCC(=C[C@H]2C(=C(C)C)C[C@H]1O)C
• InChI: InChI=1S/C15H24O/c1-9(2)13-8-15(16)11(4)12-6-5-10(3)7-14(12)13/h7,11-12,14-16H,5-6,8H2,1-4H3/t11-,12-,14-,15-/m1/s1
• InChI Key: VYRPEQZTLXTRND-QHSBEEBCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O
• Molecular Weight: 220.35 g/mol
• Exact Mass: 220.182715385 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.40

Synonyms

• (-)-(1S,6S,9R,10R)-9.alpha.-Hydroxyamorpha-4,7(11)-diene

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.28%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.45%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.04%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.63%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.98%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	84.08%	91.49%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.92%	92.94%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.58%	97.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.65%	95.56%

Plants that contains it

• Marsupella aquatica

Cross-Links

• PubChem: 91751296
• LOTUS: LTS0122021
• wikiData: Q105299280