Nervonin H

Details

• Internal ID: 82dabf1b-8f02-4811-8280-40385f64d630
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: [(1S,2S,4R,6S,8S,9R,10S,11S,13S,15R)-2-acetyloxy-6,8,15-trihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
• SMILES (Canonical): CC(=O)OC1CC2CC3(C1C4(C(CC3OC(=O)C)C(C(CC4O)O)(C)C)C)C(C2=C)O
• SMILES (Isomeric): CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]4([C@H](C[C@@H]3OC(=O)C)C([C@H](C[C@@H]4O)O)(C)C)C)[C@@H](C2=C)O
• InChI: InChI=1S/C24H36O7/c1-11-14-7-15(30-12(2)25)20-23(6)16(22(4,5)17(27)9-18(23)28)8-19(31-13(3)26)24(20,10-14)21(11)29/h14-21,27-29H,1,7-10H2,2-6H3/t14-,15+,16-,17+,18+,19+,20+,21-,23+,24+/m1/s1
• InChI Key: IGTOQFPPVHITJK-KNGCFTRFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₇
• Molecular Weight: 436.50 g/mol
• Exact Mass: 436.24610348 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.97
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• CHEMBL466556

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9816	98.16%
Caco-2	-	0.5820	58.20%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7224	72.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8852	88.52%
OATP1B3 inhibitior	-	0.2747	27.47%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5245	52.45%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.7090	70.90%
CYP3A4 substrate	+	0.6610	66.10%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8407	84.07%
CYP3A4 inhibition	-	0.7484	74.84%
CYP2C9 inhibition	-	0.7715	77.15%
CYP2C19 inhibition	-	0.8193	81.93%
CYP2D6 inhibition	-	0.9409	94.09%
CYP1A2 inhibition	-	0.8593	85.93%
CYP2C8 inhibition	-	0.6456	64.56%
CYP inhibitory promiscuity	-	0.8984	89.84%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6451	64.51%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.8977	89.77%
Skin irritation	-	0.5402	54.02%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6889	68.89%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.6790	67.90%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	+	0.6420	64.20%
Acute Oral Toxicity (c)	I	0.5002	50.02%
Estrogen receptor binding	+	0.8147	81.47%
Androgen receptor binding	+	0.5903	59.03%
Thyroid receptor binding	+	0.5659	56.59%
Glucocorticoid receptor binding	+	0.7165	71.65%
Aromatase binding	+	0.6451	64.51%
PPAR gamma	+	0.6225	62.25%
Honey bee toxicity	-	0.5630	56.30%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5445	54.45%
Fish aquatic toxicity	+	1.0000	100.00%

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	96.71%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.28%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.91%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	87.26%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.58%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.33%	96.95%
CHEMBL221	P23219	Cyclooxygenase-1	83.77%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.48%	100.00%

Plants that contains it

• Isodon nervosus

Cross-Links

• PubChem: 24861906
• LOTUS: LTS0106856
• wikiData: Q105112808