Kolavenol

Details

• Internal ID: ea9f7fd8-1560-4d06-abee-770bc67e9a31
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: (E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
• SMILES (Canonical): CC1CCC2(C(C1(C)CCC(=CCO)C)CCC=C2C)C
• SMILES (Isomeric): C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/CO)/C)CCC=C2C)C
• InChI: InChI=1S/C20H34O/c1-15(11-14-21)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18,21H,6,8-10,12-14H2,1-5H3/b15-11+/t17-,18-,19+,20+/m1/s1
• InChI Key: PQTMZYKTDFKGKV-UUMJGGROSA-N
• Popularity: 21 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O
• Molecular Weight: 290.50 g/mol
• Exact Mass: 290.260965704 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 6.00

Synonyms

• 19941-83-4
• (-)-Kolavenol
• (E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
• (E)-5-[(1S,2R,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
• 2-Penten-1-ol, 3-methyl-5-[(1S,2R,4aR,8aR)-1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl]-, (2E)-
• (2E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
• CHEMBL99403
• (2E)-3-Methyl-5-[(1S,2R,4aR,8aR)-1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl]-2-penten-1-ol; Kolavenol, (-)-
• HY-N3418
• AKOS040762772
• FS-9343
• CS-0024180
• 5-((2S,3R,6R)-2,3,6,7-Tetramethylbicyclo[4.4.0]dec-7-en-2-yl)-3-methylpent-2-en-1-ol
• (E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methyl-pent-2-en-1-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	95.76%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.86%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.57%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.32%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.01%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	83.16%	94.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.95%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.39%	95.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.28%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.15%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	80.04%	83.82%

Plants that contains it

• Aristolochia ringens
• Brachyglottis bidwillii
• Guarea kunthiana
• Kalmia angustifolia
• Macaranga tanarius
• Melampodium divaricatum
• Plazia daphnoides
• Rhododendron molle
• Solenostoma hyalinum
• Solidago altissima
• Solidago canadensis
• Solidago rugosa

Cross-Links

• PubChem: 6442554
• LOTUS: LTS0008051
• wikiData: Q105212272