Drimene-2,11-diol

Details

• Internal ID: 96599cb5-27e2-4cb6-b424-b063f2fa7200
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: (2S,4aS,8S,8aS)-8-(hydroxymethyl)-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalen-2-ol
• SMILES (Canonical): CC1=CCC2C(CC(CC2(C1CO)C)O)(C)C
• SMILES (Isomeric): CC1=CC[C@@H]2[C@@]([C@H]1CO)(C[C@H](CC2(C)C)O)C
• InChI: InChI=1S/C15H26O2/c1-10-5-6-13-14(2,3)7-11(17)8-15(13,4)12(10)9-16/h5,11-13,16-17H,6-9H2,1-4H3/t11-,12-,13-,15+/m0/s1
• InChI Key: ZJGNAABKLYYISO-PWNZVWSESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.7989	79.89%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4794	47.94%
OATP2B1 inhibitior	-	0.8465	84.65%
OATP1B1 inhibitior	+	0.9281	92.81%
OATP1B3 inhibitior	+	0.9601	96.01%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7843	78.43%
BSEP inhibitior	-	0.9061	90.61%
P-glycoprotein inhibitior	-	0.9545	95.45%
P-glycoprotein substrate	-	0.8487	84.87%
CYP3A4 substrate	-	0.5054	50.54%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7222	72.22%
CYP3A4 inhibition	-	0.7297	72.97%
CYP2C9 inhibition	-	0.8965	89.65%
CYP2C19 inhibition	-	0.7586	75.86%
CYP2D6 inhibition	-	0.9144	91.44%
CYP1A2 inhibition	-	0.8272	82.72%
CYP2C8 inhibition	-	0.8656	86.56%
CYP inhibitory promiscuity	-	0.5907	59.07%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8820	88.20%
Carcinogenicity (trinary)	Non-required	0.6512	65.12%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.5402	54.02%
Skin irritation	-	0.6868	68.68%
Skin corrosion	-	0.9641	96.41%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5592	55.92%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.6872	68.72%
skin sensitisation	-	0.5452	54.52%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.4713	47.13%
Acute Oral Toxicity (c)	III	0.8228	82.28%
Estrogen receptor binding	-	0.6947	69.47%
Androgen receptor binding	-	0.6089	60.89%
Thyroid receptor binding	-	0.5772	57.72%
Glucocorticoid receptor binding	-	0.6410	64.10%
Aromatase binding	-	0.8267	82.67%
PPAR gamma	-	0.7453	74.53%
Honey bee toxicity	-	0.9117	91.17%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9718	97.18%

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	93.37%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.46%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.33%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.07%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	85.73%	90.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.26%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.18%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.13%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11107419
• LOTUS: LTS0218961
• wikiData: Q75065294