3a,5a,5b,8,8,11a-hexamethyl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydro-2H-cyclopenta[a]chrysen-9-one

Details

• Internal ID: b3f4f63f-23af-413f-8cd5-0962a02bdbd4
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives
• IUPAC Name: 3a,5a,5b,8,8,11a-hexamethyl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydro-2H-cyclopenta[a]chrysen-9-one
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC5(C4=CCC5)C)C)C)C
• SMILES (Isomeric): CC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC5(C4=CCC5)C)C)C)C
• InChI: InChI=1S/C27H42O/c1-23(2)20-11-15-27(6)21(25(20,4)14-12-22(23)28)10-9-19-18-8-7-13-24(18,3)16-17-26(19,27)5/h8,19-21H,7,9-17H2,1-6H3
• InChI Key: MKODUFPLOJRPAO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₂O
• Molecular Weight: 382.60 g/mol
• Exact Mass: 382.323565959 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 7.60
• Atomic LogP (AlogP): 7.35
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

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	+	0.7045	70.45%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5646	56.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9107	91.07%
OATP1B3 inhibitior	+	0.9775	97.75%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.8006	80.06%
P-glycoprotein inhibitior	-	0.5208	52.08%
P-glycoprotein substrate	-	0.8467	84.67%
CYP3A4 substrate	+	0.5942	59.42%
CYP2C9 substrate	-	0.7886	78.86%
CYP2D6 substrate	-	0.7886	78.86%
CYP3A4 inhibition	-	0.8857	88.57%
CYP2C9 inhibition	-	0.8823	88.23%
CYP2C19 inhibition	-	0.6184	61.84%
CYP2D6 inhibition	-	0.9556	95.56%
CYP1A2 inhibition	-	0.8835	88.35%
CYP2C8 inhibition	-	0.6622	66.22%
CYP inhibitory promiscuity	-	0.7460	74.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4624	46.24%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.9424	94.24%
Skin irritation	+	0.6774	67.74%
Skin corrosion	-	0.9750	97.50%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3657	36.57%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6834	68.34%
skin sensitisation	+	0.8255	82.55%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6954	69.54%
Acute Oral Toxicity (c)	III	0.7209	72.09%
Estrogen receptor binding	+	0.8551	85.51%
Androgen receptor binding	+	0.6728	67.28%
Thyroid receptor binding	+	0.7336	73.36%
Glucocorticoid receptor binding	+	0.8863	88.63%
Aromatase binding	+	0.7108	71.08%
PPAR gamma	+	0.7000	70.00%
Honey bee toxicity	-	0.8131	81.31%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9924	99.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	93.82%	85.30%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.73%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.26%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.94%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.14%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.58%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.24%	82.69%
CHEMBL2581	P07339	Cathepsin D	85.47%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.13%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.73%	100.00%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 162899792
• LOTUS: LTS0015548
• wikiData: Q105166101