(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid

Details

• Internal ID: 3c1b35b9-9db7-496e-b22a-e3f77e741085
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid
• InChI: InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,15,17,20-23,31H,9-14,16,18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
• InChI Key: XFFPNAXLPRDBCG-GTOFXWBISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₃
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.34469533 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 7.40
• Atomic LogP (AlogP): 7.01
• 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	+	0.5680	56.80%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8699	86.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8831	88.31%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	+	0.9394	93.94%
P-glycoprotein inhibitior	-	0.7899	78.99%
P-glycoprotein substrate	-	0.8308	83.08%
CYP3A4 substrate	+	0.6674	66.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8546	85.46%
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	-	0.6204	62.04%
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	-	0.9318	93.18%
Skin irritation	+	0.6328	63.28%
Skin corrosion	-	0.9644	96.44%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	+	0.5630	56.30%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7703	77.03%
Acute Oral Toxicity (c)	III	0.8316	83.16%
Estrogen receptor binding	+	0.8046	80.46%
Androgen receptor binding	+	0.6849	68.49%
Thyroid receptor binding	+	0.7081	70.81%
Glucocorticoid receptor binding	+	0.8604	86.04%
Aromatase binding	+	0.7132	71.32%
PPAR gamma	+	0.5977	59.77%
Honey bee toxicity	-	0.8860	88.60%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
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	97.67%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.81%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.03%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.84%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.70%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.17%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.29%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.06%	82.69%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.72%	96.77%
CHEMBL5028	O14672	ADAM10	80.34%	97.50%

Plants that contains it

• Chiococca alba

Cross-Links

• PubChem: 102142496
• LOTUS: LTS0139666
• wikiData: Q105326989