(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol

Details

• Internal ID: 99956020-e4ef-4d55-8355-0f2e93283dbd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
• InChI: InChI=1S/C30H50O3/c1-19-9-14-30(18-32)16-15-28(5)21(25(30)20(19)2)7-8-23-26(3)12-11-24(33)27(4,17-31)22(26)10-13-29(23,28)6/h7,19-20,22-25,31-33H,8-18H2,1-6H3/t19-,20+,22-,23-,24+,25+,26+,27+,28-,29-,30-/m1/s1
• InChI Key: QFXTWLGVOHRXRN-STADAPJBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₃
• Molecular Weight: 458.70 g/mol
• Exact Mass: 458.37599545 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 5.97
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9853	98.53%
Caco-2	+	0.5704	57.04%
Blood Brain Barrier	+	0.6785	67.85%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5160	51.60%
OATP2B1 inhibitior	-	0.5797	57.97%
OATP1B1 inhibitior	+	0.9394	93.94%
OATP1B3 inhibitior	+	0.9183	91.83%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5869	58.69%
BSEP inhibitior	+	0.7954	79.54%
P-glycoprotein inhibitior	-	0.8580	85.80%
P-glycoprotein substrate	-	0.6533	65.33%
CYP3A4 substrate	+	0.6675	66.75%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7222	72.22%
CYP3A4 inhibition	-	0.8413	84.13%
CYP2C9 inhibition	-	0.8715	87.15%
CYP2C19 inhibition	-	0.8095	80.95%
CYP2D6 inhibition	-	0.9155	91.55%
CYP1A2 inhibition	-	0.8860	88.60%
CYP2C8 inhibition	+	0.4933	49.33%
CYP inhibitory promiscuity	-	0.8518	85.18%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6260	62.60%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9422	94.22%
Skin irritation	-	0.6448	64.48%
Skin corrosion	-	0.9615	96.15%
Ames mutagenesis	-	0.8723	87.23%
Human Ether-a-go-go-Related Gene inhibition	+	0.6867	68.67%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.7625	76.25%
skin sensitisation	-	0.8263	82.63%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.4943	49.43%
Acute Oral Toxicity (c)	III	0.7390	73.90%
Estrogen receptor binding	+	0.7694	76.94%
Androgen receptor binding	+	0.7479	74.79%
Thyroid receptor binding	+	0.6437	64.37%
Glucocorticoid receptor binding	+	0.7874	78.74%
Aromatase binding	+	0.6805	68.05%
PPAR gamma	+	0.5470	54.70%
Honey bee toxicity	-	0.8828	88.28%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9442	94.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	88.75%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.12%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.49%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.86%	96.09%
CHEMBL2916	O14746	Telomerase reverse transcriptase	84.75%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.78%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.74%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.60%	82.69%

Plants that contains it

• Sorbus decora

Cross-Links

• PubChem: 46939148
• LOTUS: LTS0160085
• wikiData: Q105219840