6beta,11,12-Trihydroxytremul-1(10)-ene

Details

• Internal ID: eeb07562-d596-4357-9aa1-ec780accb762
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (3aR,4R,7S,8S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,5,6,7,8-hexahydroazulen-4-ol
• SMILES (Canonical): CC1(CC2C(=C1)C(C(CCC2(C)O)CO)CO)C
• SMILES (Isomeric): C[C@]1(CC[C@@H]([C@@H](C2=CC(C[C@H]21)(C)C)CO)CO)O
• InChI: InChI=1S/C15H26O3/c1-14(2)6-11-12(9-17)10(8-16)4-5-15(3,18)13(11)7-14/h6,10,12-13,16-18H,4-5,7-9H2,1-3H3/t10-,12+,13-,15-/m1/s1
• InChI Key: JBCTUOAHMOVMOD-CQROYNQRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.72
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.6175	61.75%
Blood Brain Barrier	+	0.5885	58.85%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5870	58.70%
OATP2B1 inhibitior	-	0.8469	84.69%
OATP1B1 inhibitior	+	0.9306	93.06%
OATP1B3 inhibitior	+	0.9685	96.85%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6695	66.95%
BSEP inhibitior	-	0.9553	95.53%
P-glycoprotein inhibitior	-	0.9393	93.93%
P-glycoprotein substrate	-	0.7981	79.81%
CYP3A4 substrate	+	0.5466	54.66%
CYP2C9 substrate	-	0.5471	54.71%
CYP2D6 substrate	-	0.7775	77.75%
CYP3A4 inhibition	-	0.9004	90.04%
CYP2C9 inhibition	-	0.8225	82.25%
CYP2C19 inhibition	-	0.8607	86.07%
CYP2D6 inhibition	-	0.9070	90.70%
CYP1A2 inhibition	-	0.8550	85.50%
CYP2C8 inhibition	-	0.9085	90.85%
CYP inhibitory promiscuity	-	0.8393	83.93%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6383	63.83%
Eye corrosion	-	0.9809	98.09%
Eye irritation	-	0.6420	64.20%
Skin irritation	-	0.6466	64.66%
Skin corrosion	-	0.9473	94.73%
Ames mutagenesis	-	0.7370	73.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6733	67.33%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.6234	62.34%
skin sensitisation	-	0.7015	70.15%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5943	59.43%
Acute Oral Toxicity (c)	III	0.6568	65.68%
Estrogen receptor binding	-	0.5762	57.62%
Androgen receptor binding	-	0.5546	55.46%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5153	51.53%
Aromatase binding	-	0.6420	64.20%
PPAR gamma	-	0.8073	80.73%
Honey bee toxicity	-	0.9508	95.08%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9152	91.52%

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	99.08%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.30%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.01%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	91.14%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.29%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	86.99%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.36%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.78%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.22%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.53%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101891056
• LOTUS: LTS0025291
• wikiData: Q77372967