Kalmitoxin I

Details

• Internal ID: b5d5c74c-9f00-4ed6-8715-d23a2c6ade7f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Grayanoids > Leucothol and grayanotoxane diterpenoids
• IUPAC Name: (1R,2S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-2,3,4,6,9,14,16-heptol
• InChI: InChI=1S/C20H34O7/c1-16(2)12(21)7-11-18(4,26)10-6-5-9-13(22)19(10,8-17(9,3)25)14(23)15(24)20(11,16)27/h9-15,21-27H,5-8H2,1-4H3/t9-,10+,11+,12+,13-,14-,15-,17-,18-,19-,20+/m1/s1
• InChI Key: HRJZZHMMTOORSG-BPYSUHJDSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₇
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.23045342 g/mol
• Topological Polar Surface Area (TPSA): 142.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -0.86
• H-Bond Acceptor: 7
• H-Bond Donor: 7
• Rotatable Bonds: 0

Synonyms

• CHEMBL454312

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9451	94.51%
Caco-2	-	0.7670	76.70%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4945	49.45%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.9299	92.99%
OATP1B3 inhibitior	+	0.9486	94.86%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8821	88.21%
BSEP inhibitior	-	0.9156	91.56%
P-glycoprotein inhibitior	-	0.8350	83.50%
P-glycoprotein substrate	-	0.6971	69.71%
CYP3A4 substrate	+	0.5918	59.18%
CYP2C9 substrate	+	0.6091	60.91%
CYP2D6 substrate	-	0.7537	75.37%
CYP3A4 inhibition	-	0.8905	89.05%
CYP2C9 inhibition	-	0.7511	75.11%
CYP2C19 inhibition	-	0.7480	74.80%
CYP2D6 inhibition	-	0.9597	95.97%
CYP1A2 inhibition	-	0.6397	63.97%
CYP2C8 inhibition	-	0.7250	72.50%
CYP inhibitory promiscuity	-	0.9757	97.57%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6790	67.90%
Eye corrosion	-	0.9857	98.57%
Eye irritation	-	0.9252	92.52%
Skin irritation	+	0.5660	56.60%
Skin corrosion	-	0.8998	89.98%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4643	46.43%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6078	60.78%
skin sensitisation	-	0.7184	71.84%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6540	65.40%
Acute Oral Toxicity (c)	III	0.4531	45.31%
Estrogen receptor binding	+	0.8021	80.21%
Androgen receptor binding	+	0.6262	62.62%
Thyroid receptor binding	+	0.7231	72.31%
Glucocorticoid receptor binding	+	0.6859	68.59%
Aromatase binding	+	0.7822	78.22%
PPAR gamma	-	0.5745	57.45%
Honey bee toxicity	-	0.8196	81.96%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7400	74.00%
Fish aquatic toxicity	+	0.9206	92.06%

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	90.18%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.68%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.57%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.54%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.42%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.89%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	83.51%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.00%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.33%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.17%	95.56%

Plants that contains it

• Kalmia latifolia

Cross-Links

• PubChem: 44559353
• LOTUS: LTS0007820
• wikiData: Q105032706