(1S,2R,4aR,6aS,6aS,6bR,8aR,10R,12aR,14bR)-10-hydroxy-2,4a,6a,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydropicene-1-carboxylic acid

Details

• Internal ID: cc13f1a3-c964-4f43-a6ba-d58bc5ddcbb1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: (1S,2R,4aR,6aS,6aS,6bR,8aR,10R,12aR,14bR)-10-hydroxy-2,4a,6a,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydropicene-1-carboxylic acid
• InChI: InChI=1S/C29H46O3/c1-17-11-13-27(4)15-16-28(5)18-9-10-21-26(2,3)22(30)12-14-29(21,6)19(18)7-8-20(28)24(27)23(17)25(31)32/h8,17-19,21-24,30H,7,9-16H2,1-6H3,(H,31,32)/t17-,18-,19+,21+,22-,23+,24-,27-,28+,29-/m1/s1
• InChI Key: NWELBWBIPCQNMT-JQUNIADLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₆O₃
• Molecular Weight: 442.70 g/mol
• Exact Mass: 442.34469533 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 7.40
• Atomic LogP (AlogP): 6.70
• 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	+	0.9972	99.72%
Caco-2	+	0.6035	60.35%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8699	86.99%
OATP2B1 inhibitior	-	0.7197	71.97%
OATP1B1 inhibitior	+	0.9233	92.33%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	+	0.7341	73.41%
P-glycoprotein inhibitior	-	0.8018	80.18%
P-glycoprotein substrate	-	0.8260	82.60%
CYP3A4 substrate	+	0.6958	69.58%
CYP2C9 substrate	-	0.8404	84.04%
CYP2D6 substrate	-	0.8509	85.09%
CYP3A4 inhibition	-	0.8695	86.95%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.9025	90.25%
CYP2D6 inhibition	-	0.9485	94.85%
CYP1A2 inhibition	-	0.9169	91.69%
CYP2C8 inhibition	-	0.5685	56.85%
CYP inhibitory promiscuity	-	0.9046	90.46%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5962	59.62%
Eye corrosion	-	0.9948	99.48%
Eye irritation	-	0.9412	94.12%
Skin irritation	+	0.6328	63.28%
Skin corrosion	-	0.9644	96.44%
Ames mutagenesis	-	0.7637	76.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6718	67.18%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.6556	65.56%
skin sensitisation	+	0.5630	56.30%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.8628	86.28%
Acute Oral Toxicity (c)	III	0.8316	83.16%
Estrogen receptor binding	+	0.7815	78.15%
Androgen receptor binding	+	0.7121	71.21%
Thyroid receptor binding	+	0.5929	59.29%
Glucocorticoid receptor binding	+	0.8093	80.93%
Aromatase binding	+	0.6481	64.81%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8171	81.71%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9956	99.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	95.05%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.65%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.74%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.59%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.38%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.42%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.42%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.22%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.16%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.15%	100.00%

Plants that contains it

• Bryonia alba

Cross-Links

• PubChem: 162866535
• LOTUS: LTS0141416
• wikiData: Q105186559