kalmitoxin V

Details

• Internal ID: cafcac23-b883-4ce6-9e15-ee4daa24a830
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Grayanoids
• IUPAC Name: [(1R,2S,3R,4R,6R,8S,9S,10R,11R,14R,15R,17R)-3-acetyloxy-4,10,15,17-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-2-yl] acetate
• InChI: InChI=1S/C24H36O9/c1-10(25)31-18-19(32-11(2)26)24(30)15(14-17(33-14)20(24,3)4)22(6,29)13-8-7-12-16(27)23(13,18)9-21(12,5)28/h12-19,27-30H,7-9H2,1-6H3/t12-,13+,14+,15+,16-,17+,18-,19-,21-,22-,23-,24+/m1/s1
• InChI Key: UNNXYQQFBSBBGT-DVYZUMFWSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₉
• Molecular Weight: 468.50 g/mol
• Exact Mass: 468.23593272 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.30
• H-Bond Acceptor: 9
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

• CHEMBL516529
• NS00093903

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8657	86.57%
Caco-2	-	0.7389	73.89%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6579	65.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8930	89.30%
OATP1B3 inhibitior	+	0.9313	93.13%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8071	80.71%
BSEP inhibitior	-	0.8463	84.63%
P-glycoprotein inhibitior	-	0.6135	61.35%
P-glycoprotein substrate	-	0.7176	71.76%
CYP3A4 substrate	+	0.6739	67.39%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8445	84.45%
CYP3A4 inhibition	-	0.5846	58.46%
CYP2C9 inhibition	-	0.7225	72.25%
CYP2C19 inhibition	-	0.7839	78.39%
CYP2D6 inhibition	-	0.9450	94.50%
CYP1A2 inhibition	-	0.7465	74.65%
CYP2C8 inhibition	-	0.7258	72.58%
CYP inhibitory promiscuity	-	0.9740	97.40%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7192	71.92%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9118	91.18%
Skin irritation	-	0.5870	58.70%
Skin corrosion	-	0.8991	89.91%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4093	40.93%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.8612	86.12%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.7386	73.86%
Acute Oral Toxicity (c)	III	0.3421	34.21%
Estrogen receptor binding	+	0.8682	86.82%
Androgen receptor binding	+	0.6644	66.44%
Thyroid receptor binding	+	0.5898	58.98%
Glucocorticoid receptor binding	+	0.5997	59.97%
Aromatase binding	+	0.6702	67.02%
PPAR gamma	+	0.6657	66.57%
Honey bee toxicity	-	0.7754	77.54%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5505	55.05%
Fish aquatic toxicity	+	0.9561	95.61%

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	96.01%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.88%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.56%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.13%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.72%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.60%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.89%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.77%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.57%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.42%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	82.70%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.69%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.40%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.79%	89.00%
CHEMBL5028	O14672	ADAM10	80.41%	97.50%

Plants that contains it

• Kalmia latifolia

Cross-Links

• PubChem: 44584060
• LOTUS: LTS0193307
• wikiData: Q105276067