1,1,4a,6a,9,11b-Hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydroindeno[2,1-a]phenanthrene-2,7,10-trione

Details

• Internal ID: 82016ca4-d945-4beb-99d4-c737d6ace067
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: 1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydroindeno[2,1-a]phenanthrene-2,7,10-trione
• InChI: InChI=1S/C27H36O3/c1-15-13-17(28)22-16(23(15)30)14-20-26(5)10-7-18-24(2,3)21(29)9-12-25(18,4)19(26)8-11-27(20,22)6/h13,18-20H,7-12,14H2,1-6H3
• InChI Key: LHXQBDMMENBRBK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₆O₃
• Molecular Weight: 408.60 g/mol
• Exact Mass: 408.26644501 g/mol
• Topological Polar Surface Area (TPSA): 51.20 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 5.63
• H-Bond Acceptor: 3
• 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	+	0.6386	63.86%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7962	79.62%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9010	90.10%
OATP1B3 inhibitior	+	0.9747	97.47%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	+	0.6750	67.50%
BSEP inhibitior	+	0.9427	94.27%
P-glycoprotein inhibitior	+	0.7407	74.07%
P-glycoprotein substrate	-	0.8149	81.49%
CYP3A4 substrate	+	0.6459	64.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8716	87.16%
CYP3A4 inhibition	-	0.8714	87.14%
CYP2C9 inhibition	-	0.8285	82.85%
CYP2C19 inhibition	-	0.7610	76.10%
CYP2D6 inhibition	-	0.9561	95.61%
CYP1A2 inhibition	-	0.9400	94.00%
CYP2C8 inhibition	-	0.7395	73.95%
CYP inhibitory promiscuity	-	0.8059	80.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4919	49.19%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.9183	91.83%
Skin irritation	+	0.5908	59.08%
Skin corrosion	-	0.9606	96.06%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8457	84.57%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5959	59.59%
skin sensitisation	+	0.6691	66.91%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6260	62.60%
Acute Oral Toxicity (c)	III	0.7098	70.98%
Estrogen receptor binding	+	0.8661	86.61%
Androgen receptor binding	+	0.6466	64.66%
Thyroid receptor binding	+	0.7370	73.70%
Glucocorticoid receptor binding	+	0.8297	82.97%
Aromatase binding	+	0.7219	72.19%
PPAR gamma	+	0.7175	71.75%
Honey bee toxicity	-	0.8222	82.22%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9957	99.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1937	Q92769	Histone deacetylase 2	94.19%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.38%	95.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	92.90%	85.30%
CHEMBL2581	P07339	Cathepsin D	91.01%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.01%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.23%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.91%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.94%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.20%	91.11%
CHEMBL2169736	O95551	Tyrosyl-DNA phosphodiesterase 2	82.44%	98.46%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.25%	96.67%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.20%	90.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72999557
• LOTUS: LTS0174306
• wikiData: Q105152033