Kanshone G

Details

• Internal ID: 8e4f7420-b355-4e7e-aefc-12d8c1e950b1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aristolane sesquiterpenoids
• IUPAC Name: (1aR,3S,5R,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene-3,5-diol
• SMILES (Canonical): CC1CC(C=C2C1(C3C(C3(C)C)CC2O)C)O
• SMILES (Isomeric): C[C@@H]1C[C@H](C=C2[C@]1([C@H]3[C@H](C3(C)C)C[C@@H]2O)C)O
• InChI: InChI=1S/C15H24O2/c1-8-5-9(16)6-10-12(17)7-11-13(14(11,2)3)15(8,10)4/h6,8-9,11-13,16-17H,5,7H2,1-4H3/t8-,9-,11-,12+,13+,15+/m1/s1
• InChI Key: ZJIVEFDADFTLMI-ULWTYWRYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.36
• H-Bond Acceptor: 2
• 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	+	1.0000	100.00%
Caco-2	-	0.5993	59.93%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.4847	48.47%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.9299	92.99%
OATP1B3 inhibitior	+	0.9765	97.65%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9682	96.82%
P-glycoprotein inhibitior	-	0.9119	91.19%
P-glycoprotein substrate	-	0.7697	76.97%
CYP3A4 substrate	+	0.5365	53.65%
CYP2C9 substrate	-	0.6165	61.65%
CYP2D6 substrate	-	0.7040	70.40%
CYP3A4 inhibition	-	0.8227	82.27%
CYP2C9 inhibition	-	0.8211	82.11%
CYP2C19 inhibition	-	0.6695	66.95%
CYP2D6 inhibition	-	0.8824	88.24%
CYP1A2 inhibition	-	0.7220	72.20%
CYP2C8 inhibition	-	0.8351	83.51%
CYP inhibitory promiscuity	-	0.6029	60.29%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8020	80.20%
Carcinogenicity (trinary)	Non-required	0.5315	53.15%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.9546	95.46%
Skin irritation	-	0.5665	56.65%
Skin corrosion	-	0.9389	93.89%
Ames mutagenesis	-	0.6154	61.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5810	58.10%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5492	54.92%
skin sensitisation	+	0.6542	65.42%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.7095	70.95%
Acute Oral Toxicity (c)	III	0.6490	64.90%
Estrogen receptor binding	-	0.4895	48.95%
Androgen receptor binding	-	0.5196	51.96%
Thyroid receptor binding	-	0.6392	63.92%
Glucocorticoid receptor binding	-	0.5849	58.49%
Aromatase binding	-	0.4891	48.91%
PPAR gamma	-	0.6969	69.69%
Honey bee toxicity	-	0.7852	78.52%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7100	71.00%
Fish aquatic toxicity	+	0.9512	95.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.24%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.71%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.34%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.16%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.12%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.99%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.11%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.83%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	80.33%	97.79%

Plants that contains it

• Humulus scandens
• Kopsia flavida
• Nardostachys jatamansi
• Ribes sanguineum
• Stachys chinensis

Cross-Links

• PubChem: 102463571
• NPASS: NPC47616
• LOTUS: LTS0046804
• wikiData: Q105377926