6,10b-Dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-4a,9,10,11-tetrahydronaphtho[1,2-h]isochromene-1,4,5,8-tetrone

Details

• Internal ID: f474d92f-7760-4696-ba29-87a758edc147
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
• IUPAC Name: 6,10b-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-4a,9,10,11-tetrahydronaphtho[1,2-h]isochromene-1,4,5,8-tetrone
• SMILES (Canonical): CC1C(=O)C2(C(C(=O)O1)C3(C(=O)C(=C4C(C(=O)CCC4(C3(CC2=C)O)C)(C)C)O)C)C
• SMILES (Isomeric): CC1C(=O)C2(C(C(=O)O1)C3(C(=O)C(=C4C(C(=O)CCC4(C3(CC2=C)O)C)(C)C)O)C)C
• InChI: InChI=1S/C24H30O7/c1-11-10-24(30)21(5)9-8-13(25)20(3,4)15(21)14(26)18(28)23(24,7)16-19(29)31-12(2)17(27)22(11,16)6/h12,16,26,30H,1,8-10H2,2-7H3
• InChI Key: BSUMMOUMVQVPGZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀O₇
• Molecular Weight: 430.50 g/mol
• Exact Mass: 430.19915329 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 2.61
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9704	97.04%
Caco-2	-	0.6413	64.13%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7907	79.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8357	83.57%
OATP1B3 inhibitior	-	0.2598	25.98%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5321	53.21%
BSEP inhibitior	-	0.8455	84.55%
P-glycoprotein inhibitior	-	0.5483	54.83%
P-glycoprotein substrate	-	0.6959	69.59%
CYP3A4 substrate	+	0.6421	64.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8956	89.56%
CYP3A4 inhibition	-	0.5629	56.29%
CYP2C9 inhibition	-	0.8848	88.48%
CYP2C19 inhibition	-	0.8675	86.75%
CYP2D6 inhibition	-	0.9484	94.84%
CYP1A2 inhibition	-	0.8052	80.52%
CYP2C8 inhibition	-	0.7073	70.73%
CYP inhibitory promiscuity	-	0.9763	97.63%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6341	63.41%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.8478	84.78%
Skin irritation	+	0.5975	59.75%
Skin corrosion	-	0.9174	91.74%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5377	53.77%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5783	57.83%
skin sensitisation	-	0.7365	73.65%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.5446	54.46%
Acute Oral Toxicity (c)	III	0.4821	48.21%
Estrogen receptor binding	+	0.5930	59.30%
Androgen receptor binding	+	0.7117	71.17%
Thyroid receptor binding	+	0.6499	64.99%
Glucocorticoid receptor binding	+	0.6947	69.47%
Aromatase binding	+	0.6502	65.02%
PPAR gamma	+	0.5298	52.98%
Honey bee toxicity	-	0.8410	84.10%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9926	99.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.51%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.76%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.29%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.42%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.32%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	81.71%	94.75%
CHEMBL2581	P07339	Cathepsin D	81.39%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.86%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73041177
• LOTUS: LTS0249089
• wikiData: Q104086314