6-Hydroxydiaporol

Details

• Internal ID: 7f7adee1-15df-408c-bff1-9595ba36841d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (1S,4aS,8S,8aR)-4,8-bis(hydroxymethyl)-3,4a,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-ol
• SMILES (Canonical): CC1=C(C2(CCCC(C2C(C1)O)(C)CO)C)CO
• SMILES (Isomeric): CC1=C([C@]2(CCC[C@]([C@@H]2[C@H](C1)O)(C)CO)C)CO
• InChI: InChI=1S/C15H26O3/c1-10-7-12(18)13-14(2,9-17)5-4-6-15(13,3)11(10)8-16/h12-13,16-18H,4-9H2,1-3H3/t12-,13-,14+,15+/m0/s1
• InChI Key: JYKIUVUDZJNKDK-BYNSBNAKSA-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: 1.10
• Atomic LogP (AlogP): 1.86
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• (1S,4aS,8S,8aR)-4,8-bis(hydroxymethyl)-3,4a,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-ol
• RefChem:104773
• CHEBI:206581

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9923	99.23%
Caco-2	+	0.8138	81.38%
Blood Brain Barrier	+	0.5635	56.35%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5790	57.90%
OATP2B1 inhibitior	-	0.8477	84.77%
OATP1B1 inhibitior	+	0.8189	81.89%
OATP1B3 inhibitior	+	0.9638	96.38%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5486	54.86%
BSEP inhibitior	-	0.7248	72.48%
P-glycoprotein inhibitior	-	0.9404	94.04%
P-glycoprotein substrate	-	0.7779	77.79%
CYP3A4 substrate	+	0.5233	52.33%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7222	72.22%
CYP3A4 inhibition	-	0.5554	55.54%
CYP2C9 inhibition	-	0.8908	89.08%
CYP2C19 inhibition	-	0.8583	85.83%
CYP2D6 inhibition	-	0.9138	91.38%
CYP1A2 inhibition	-	0.9018	90.18%
CYP2C8 inhibition	-	0.8399	83.99%
CYP inhibitory promiscuity	-	0.8293	82.93%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6405	64.05%
Eye corrosion	-	0.9909	99.09%
Eye irritation	+	0.5834	58.34%
Skin irritation	-	0.6794	67.94%
Skin corrosion	-	0.9735	97.35%
Ames mutagenesis	-	0.7137	71.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5759	57.59%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5725	57.25%
skin sensitisation	-	0.7331	73.31%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7574	75.74%
Acute Oral Toxicity (c)	III	0.7237	72.37%
Estrogen receptor binding	-	0.7133	71.33%
Androgen receptor binding	-	0.5222	52.22%
Thyroid receptor binding	-	0.5718	57.18%
Glucocorticoid receptor binding	-	0.7092	70.92%
Aromatase binding	-	0.6366	63.66%
PPAR gamma	-	0.7932	79.32%
Honey bee toxicity	-	0.9218	92.18%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5487	54.87%
Fish aquatic toxicity	+	0.9545	95.45%

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	93.93%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.99%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.86%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.18%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.22%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.16%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	84.80%	97.79%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.75%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	81.61%	95.93%
CHEMBL233	P35372	Mu opioid receptor	81.34%	97.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.26%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.06%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682704
• LOTUS: LTS0159529
• wikiData: Q105137070