Kravanhin C

Details

• Internal ID: 2ce91094-a147-4a7c-a999-c4f43f8c317e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
• IUPAC Name: (3aS,3bS,5aR,9aS,9bR)-3b,6,6,9a-tetramethyl-3a,5,5a,8,9,9b,10,11-octahydronaphtho[1,2-g][1]benzofuran-2,4,7-trione
• InChI: InChI=1S/C20H26O4/c1-18(2)13-10-15(22)20(4)12(19(13,3)8-7-14(18)21)6-5-11-9-16(23)24-17(11)20/h9,12-13,17H,5-8,10H2,1-4H3/t12-,13+,17+,19-,20-/m1/s1
• InChI Key: GQJIWGTZFBKKGB-ICLIJLJDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₄
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.18310931 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 3.24
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• RefChem:151455
• (3aS,3bS,5aR,9aS,9bR)-3b,6,6,9a-tetramethyl-3a,5,5a,8,9,9b,10,11-octahydronaphtho(1,2-g)(1)benzofuran-2,4,7-trione
• CHEMBL2333382

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.7719	77.19%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7514	75.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8909	89.09%
OATP1B3 inhibitior	+	0.9168	91.68%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.6531	65.31%
P-glycoprotein inhibitior	+	0.5855	58.55%
P-glycoprotein substrate	-	0.8046	80.46%
CYP3A4 substrate	+	0.5788	57.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9026	90.26%
CYP3A4 inhibition	-	0.7426	74.26%
CYP2C9 inhibition	-	0.8652	86.52%
CYP2C19 inhibition	-	0.8864	88.64%
CYP2D6 inhibition	-	0.9615	96.15%
CYP1A2 inhibition	-	0.6452	64.52%
CYP2C8 inhibition	-	0.8020	80.20%
CYP inhibitory promiscuity	-	0.8972	89.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5459	54.59%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.9142	91.42%
Skin irritation	+	0.5782	57.82%
Skin corrosion	-	0.8617	86.17%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6622	66.22%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.5052	50.52%
skin sensitisation	-	0.7015	70.15%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.4758	47.58%
Acute Oral Toxicity (c)	III	0.5971	59.71%
Estrogen receptor binding	+	0.8498	84.98%
Androgen receptor binding	+	0.6473	64.73%
Thyroid receptor binding	+	0.6044	60.44%
Glucocorticoid receptor binding	+	0.8455	84.55%
Aromatase binding	+	0.6188	61.88%
PPAR gamma	+	0.6767	67.67%
Honey bee toxicity	-	0.8615	86.15%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9972	99.72%

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	88.82%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.38%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.02%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.09%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.39%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.21%	97.25%
CHEMBL2581	P07339	Cathepsin D	82.33%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.49%	82.69%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.31%	90.71%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.71%	85.30%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.13%	93.40%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71578894
• NPASS: NPC84893
• LOTUS: LTS0081526
• wikiData: Q105015426