(1S)-1,2,3,4,4a,5,6,7-Octahydro-4beta,4abeta-dimethyl-6alpha-(1-methylethenyl)naphthalene-1beta-ol

Details

• Internal ID: 3720ac00-64a3-403d-ade2-bb0a209d622d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: (1S,4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-ol
• SMILES (Canonical): CC1CCC(C2=CCC(CC12C)C(=C)C)O
• SMILES (Isomeric): C[C@@H]1CC[C@@H](C2=CC[C@H](C[C@@]12C)C(=C)C)O
• InChI: InChI=1S/C15H24O/c1-10(2)12-6-7-13-14(16)8-5-11(3)15(13,4)9-12/h7,11-12,14,16H,1,5-6,8-9H2,2-4H3/t11-,12-,14+,15+/m1/s1
• InChI Key: NJWPLFBOSCSZFA-UXOAXIEHSA-N
• Popularity: 1 reference 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: 3.80

Synonyms

• (1S)-1,2,3,4,4a,5,6,7-Octahydro-4beta,4abeta-dimethyl-6alpha-(1-methylethenyl)naphthalene-1beta-ol

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.25%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	90.48%	83.82%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.48%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.75%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.17%	97.09%
CHEMBL2581	P07339	Cathepsin D	81.98%	98.95%
CHEMBL1871	P10275	Androgen Receptor	81.44%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.90%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	80.08%	90.17%

Plants that contains it

• Aconitum contortum
• Ageratum houstonianum
• Alpinia oxyphylla
• Alpinia zerumbet
• Alstonia spectabilis
• Arnica parryi
• Buxus hildebrandtii
• Callicarpa acuminata
• Ceriops tagal
• Cotinus coggygria
• Croton geayi
• Cymopterus terebinthinus
• Dalbergia nitidula
• Drypetes tessmanniana
• Echinacea simulata
• Eremurus chinensis
• Escontria chiotilla
• Eucryphia cordifolia
• Gratiola officinalis
• Hypericum reptans
• Kalanchoe integra
• Kniphofia foliosa
• Melaleuca rugulosa
• Neolitsea villosa
• Nicoteba betonica
• Pachygone dasycarpa
• Petunia axillaris
• Rubus laciniatus
• Salvia officinalis subsp. lavandulifolia
• Saussurea salicifolia
• Strychnos amazonica
• Uncaria africana
• Uvaria lucida
• Viguiera pinnatilobata

Cross-Links

• PubChem: 44576208
• NPASS: NPC96484
• ChEMBL: CHEMBL489541
• LOTUS: LTS0088754
• wikiData: Q105180351