Kravanhin A

Details

• Internal ID: 69558b15-dbc6-419f-a6a7-ddbfda0ea95c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
• IUPAC Name: (3aS,3bS,5aR,7S,9aS,9bR)-7-hydroxy-3b,6,6,9a-tetramethyl-5,5a,7,8,9,9b,10,11-octahydro-3aH-naphtho[1,2-g][1]benzofuran-2,4-dione
• InChI: InChI=1S/C20H28O4/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/h9,12-14,17,21H,5-8,10H2,1-4H3/t12-,13+,14+,17+,19-,20-/m1/s1
• InChI Key: VSYSMEJHJXRXIB-OKBOKOAFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₄
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.19875937 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.03
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• RefChem:151453
• (3aS,3bS,5aR,7S,9aS,9bR)-7-hydroxy-3b,6,6,9a-tetramethyl-5,5a,7,8,9,9b,10,11-octahydro-3aH-naphtho(1,2-g)(1)benzofuran-2,4-dione
• CHEMBL2333380
• SCHEMBL31190085

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.6537	65.37%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8305	83.05%
OATP2B1 inhibitior	-	0.8662	86.62%
OATP1B1 inhibitior	+	0.8875	88.75%
OATP1B3 inhibitior	+	0.8259	82.59%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.5397	53.97%
BSEP inhibitior	-	0.5666	56.66%
P-glycoprotein inhibitior	-	0.6860	68.60%
P-glycoprotein substrate	-	0.8394	83.94%
CYP3A4 substrate	+	0.6259	62.59%
CYP2C9 substrate	-	0.7735	77.35%
CYP2D6 substrate	-	0.8955	89.55%
CYP3A4 inhibition	-	0.6760	67.60%
CYP2C9 inhibition	-	0.8392	83.92%
CYP2C19 inhibition	-	0.8844	88.44%
CYP2D6 inhibition	-	0.9618	96.18%
CYP1A2 inhibition	-	0.7607	76.07%
CYP2C8 inhibition	-	0.8675	86.75%
CYP inhibitory promiscuity	-	0.9426	94.26%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5245	52.45%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9386	93.86%
Skin irritation	+	0.6538	65.38%
Skin corrosion	-	0.8963	89.63%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5076	50.76%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5334	53.34%
skin sensitisation	-	0.7573	75.73%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.7382	73.82%
Acute Oral Toxicity (c)	I	0.5324	53.24%
Estrogen receptor binding	+	0.7589	75.89%
Androgen receptor binding	+	0.6666	66.66%
Thyroid receptor binding	+	0.6337	63.37%
Glucocorticoid receptor binding	+	0.8767	87.67%
Aromatase binding	+	0.6824	68.24%
PPAR gamma	+	0.6693	66.93%
Honey bee toxicity	-	0.8864	88.64%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9952	99.52%

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	91.98%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.58%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.09%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.74%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.03%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.85%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.31%	82.69%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.57%	90.71%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.50%	85.11%
CHEMBL4040	P28482	MAP kinase ERK2	80.54%	83.82%
CHEMBL1937	Q92769	Histone deacetylase 2	80.09%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71578892
• NPASS: NPC117685
• LOTUS: LTS0253372
• wikiData: Q104998467