3a,5a,8,8,11a,13a-Hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysene-4,9-diol

Details

• Internal ID: 0f134243-124e-43b6-9c55-b8bd18b6b9df
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysene-4,9-diol
• InChI: InChI=1S/C30H48O2/c1-18(2)19-9-12-23-28(6)16-13-20-21(29(28,7)17-25(32)30(19,23)8)10-11-22-26(3,4)24(31)14-15-27(20,22)5/h10,13,18-19,22-25,31-32H,9,11-12,14-17H2,1-8H3
• InChI Key: DRVBFTZBBRULEX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₂
• Molecular Weight: 440.70 g/mol
• Exact Mass: 440.365430770 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 6.92
• 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	+	1.0000	100.00%
Caco-2	+	0.6461	64.61%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6039	60.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9140	91.40%
OATP1B3 inhibitior	+	0.9671	96.71%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.5858	58.58%
P-glycoprotein inhibitior	-	0.6952	69.52%
P-glycoprotein substrate	-	0.6251	62.51%
CYP3A4 substrate	+	0.6096	60.96%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7337	73.37%
CYP3A4 inhibition	-	0.8954	89.54%
CYP2C9 inhibition	-	0.9147	91.47%
CYP2C19 inhibition	-	0.8120	81.20%
CYP2D6 inhibition	-	0.9392	93.92%
CYP1A2 inhibition	-	0.8264	82.64%
CYP2C8 inhibition	-	0.6274	62.74%
CYP inhibitory promiscuity	-	0.6675	66.75%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5228	52.28%
Eye corrosion	-	0.9923	99.23%
Eye irritation	-	0.9518	95.18%
Skin irritation	+	0.5919	59.19%
Skin corrosion	-	0.9611	96.11%
Ames mutagenesis	-	0.7344	73.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.4636	46.36%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	+	0.5268	52.68%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	1.0000	100.00%
Nephrotoxicity	-	0.7425	74.25%
Acute Oral Toxicity (c)	III	0.7485	74.85%
Estrogen receptor binding	+	0.7490	74.90%
Androgen receptor binding	+	0.6733	67.33%
Thyroid receptor binding	+	0.7545	75.45%
Glucocorticoid receptor binding	+	0.8023	80.23%
Aromatase binding	+	0.6917	69.17%
PPAR gamma	+	0.5588	55.88%
Honey bee toxicity	-	0.7770	77.70%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9861	98.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.73%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.11%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.37%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.31%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.00%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	89.35%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.21%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.14%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.06%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.06%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.98%	82.69%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.60%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.49%	93.56%

Plants that contains it

• Lonicera gracilipes

Cross-Links

• PubChem: 85243643
• LOTUS: LTS0129646
• wikiData: Q104987670