(1R,2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-1,2,6a,6b,9,9,10,12a-octamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

Details

• Internal ID: c571df9a-ec04-42ff-aa49-d199e4359b52
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-1,2,6a,6b,9,9,10,12a-octamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• InChI: InChI=1S/C31H50O2/c1-19-11-16-31(26(32)33)18-17-29(7)22(25(31)21(19)3)9-10-24-28(6)14-12-20(2)27(4,5)23(28)13-15-30(24,29)8/h9,19-21,23-25H,10-18H2,1-8H3,(H,32,33)/t19-,20-,21+,23-,24+,25+,28-,29+,30+,31-/m0/s1
• InChI Key: OYMIFPKTSNCXPB-LMXHITNWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₀O₂
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.381080833 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 9.10
• Atomic LogP (AlogP): 8.36
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.6060	60.60%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5850	58.50%
OATP2B1 inhibitior	-	0.7225	72.25%
OATP1B1 inhibitior	+	0.8963	89.63%
OATP1B3 inhibitior	-	0.5099	50.99%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.8857	88.57%
P-glycoprotein inhibitior	-	0.8317	83.17%
P-glycoprotein substrate	-	0.8055	80.55%
CYP3A4 substrate	+	0.6483	64.83%
CYP2C9 substrate	-	0.5859	58.59%
CYP2D6 substrate	-	0.8733	87.33%
CYP3A4 inhibition	-	0.9061	90.61%
CYP2C9 inhibition	+	0.6658	66.58%
CYP2C19 inhibition	+	0.7060	70.60%
CYP2D6 inhibition	-	0.9364	93.64%
CYP1A2 inhibition	-	0.8437	84.37%
CYP2C8 inhibition	+	0.4509	45.09%
CYP inhibitory promiscuity	-	0.8160	81.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6187	61.87%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9376	93.76%
Skin irritation	-	0.6229	62.29%
Skin corrosion	-	0.9804	98.04%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4914	49.14%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5541	55.41%
skin sensitisation	+	0.7891	78.91%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.8220	82.20%
Acute Oral Toxicity (c)	III	0.6612	66.12%
Estrogen receptor binding	+	0.8182	81.82%
Androgen receptor binding	+	0.7235	72.35%
Thyroid receptor binding	+	0.7431	74.31%
Glucocorticoid receptor binding	+	0.8599	85.99%
Aromatase binding	+	0.6469	64.69%
PPAR gamma	+	0.5978	59.78%
Honey bee toxicity	-	0.8673	86.73%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	91.54%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.48%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.02%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.67%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.43%	82.69%
CHEMBL340	P08684	Cytochrome P450 3A4	83.09%	91.19%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.67%	85.30%
CHEMBL2581	P07339	Cathepsin D	81.48%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.09%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.52%	93.00%

Plants that contains it

• Diospyros melanoxylon

Cross-Links

• PubChem: 163045519
• LOTUS: LTS0097773
• wikiData: Q105203397