2beta-Hydroxykolavelool

Details

• Internal ID: 7de84c55-3061-49c1-95b0-f3e10de5c2f4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: 8-(3-hydroxy-3-methylpent-4-enyl)-4,4a,7,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol
• SMILES (Canonical): CC1CCC2(C(C1(C)CCC(C)(C=C)O)CC(C=C2C)O)C
• SMILES (Isomeric): CC1CCC2(C(C1(C)CCC(C)(C=C)O)CC(C=C2C)O)C
• InChI: InChI=1S/C20H34O2/c1-7-18(4,22)10-11-20(6)14(2)8-9-19(5)15(3)12-16(21)13-17(19)20/h7,12,14,16-17,21-22H,1,8-11,13H2,2-6H3
• InChI Key: YBIQUOCNAHKKPT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₂
• Molecular Weight: 306.50 g/mol
• Exact Mass: 306.255880323 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.47
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• 221466-42-8

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	+	0.7420	74.20%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.4442	44.42%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.8474	84.74%
OATP1B3 inhibitior	+	0.9494	94.94%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7467	74.67%
P-glycoprotein inhibitior	-	0.8303	83.03%
P-glycoprotein substrate	-	0.7775	77.75%
CYP3A4 substrate	+	0.6261	62.61%
CYP2C9 substrate	-	0.5811	58.11%
CYP2D6 substrate	-	0.7340	73.40%
CYP3A4 inhibition	-	0.5404	54.04%
CYP2C9 inhibition	-	0.9268	92.68%
CYP2C19 inhibition	-	0.8319	83.19%
CYP2D6 inhibition	-	0.9437	94.37%
CYP1A2 inhibition	-	0.8501	85.01%
CYP2C8 inhibition	+	0.4877	48.77%
CYP inhibitory promiscuity	-	0.7541	75.41%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6195	61.95%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.8669	86.69%
Skin irritation	-	0.5721	57.21%
Skin corrosion	-	0.9595	95.95%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8344	83.44%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6320	63.20%
skin sensitisation	+	0.6349	63.49%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.9009	90.09%
Acute Oral Toxicity (c)	I	0.5326	53.26%
Estrogen receptor binding	+	0.6385	63.85%
Androgen receptor binding	-	0.5182	51.82%
Thyroid receptor binding	+	0.6877	68.77%
Glucocorticoid receptor binding	+	0.5982	59.82%
Aromatase binding	+	0.6517	65.17%
PPAR gamma	-	0.6228	62.28%
Honey bee toxicity	-	0.8028	80.28%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9878	98.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.12%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.68%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.44%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	91.99%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.79%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	88.10%	94.75%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.49%	96.61%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.65%	90.93%
CHEMBL2581	P07339	Cathepsin D	85.26%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.75%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.60%	100.00%
CHEMBL1977	P11473	Vitamin D receptor	84.17%	99.43%
CHEMBL1902	P62942	FK506-binding protein 1A	83.75%	97.05%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.27%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.90%	95.89%

Plants that contains it

• Aristolochia chamissonis
• Stachys rosea

Cross-Links

• PubChem: 78385076
• LOTUS: LTS0147261
• wikiData: Q105345863