negombin B

Details

• Internal ID: 21177cff-06f0-43f1-b1af-b02023cad036
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: methyl (1R,4aR,5S,6S,8S,8aS)-6-chloro-1-formyl-8-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
• InChI: InChI=1S/C21H31ClO4/c1-13(2)7-6-10-20(3)16-9-8-14(19(25)26-5)15(12-23)21(16,4)18(24)11-17(20)22/h7-8,12,15-18,24H,6,9-11H2,1-5H3/t15-,16-,17-,18-,20-,21+/m0/s1
• InChI Key: KSXULPOQIKTIMP-JPRZGNOKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₁ClO₄
• Molecular Weight: 382.90 g/mol
• Exact Mass: 382.1910872 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.05
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	+	0.6954	69.54%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8315	83.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8270	82.70%
OATP1B3 inhibitior	-	0.3191	31.91%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.8145	81.45%
P-glycoprotein inhibitior	-	0.5838	58.38%
P-glycoprotein substrate	-	0.5856	58.56%
CYP3A4 substrate	+	0.6616	66.16%
CYP2C9 substrate	-	0.7853	78.53%
CYP2D6 substrate	-	0.8928	89.28%
CYP3A4 inhibition	-	0.6304	63.04%
CYP2C9 inhibition	-	0.7878	78.78%
CYP2C19 inhibition	-	0.9010	90.10%
CYP2D6 inhibition	-	0.8704	87.04%
CYP1A2 inhibition	-	0.8796	87.96%
CYP2C8 inhibition	+	0.5436	54.36%
CYP inhibitory promiscuity	-	0.8771	87.71%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8694	86.94%
Carcinogenicity (trinary)	Non-required	0.6690	66.90%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.9603	96.03%
Skin irritation	+	0.5426	54.26%
Skin corrosion	-	0.9448	94.48%
Ames mutagenesis	-	0.6464	64.64%
Human Ether-a-go-go-Related Gene inhibition	+	0.7745	77.45%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5853	58.53%
skin sensitisation	-	0.7171	71.71%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.7822	78.22%
Acute Oral Toxicity (c)	III	0.7920	79.20%
Estrogen receptor binding	+	0.8179	81.79%
Androgen receptor binding	+	0.5263	52.63%
Thyroid receptor binding	+	0.6083	60.83%
Glucocorticoid receptor binding	+	0.7359	73.59%
Aromatase binding	+	0.5639	56.39%
PPAR gamma	+	0.5868	58.68%
Honey bee toxicity	-	0.6276	62.76%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.36%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.99%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.96%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	94.61%	83.82%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.12%	96.95%
CHEMBL221	P23219	Cyclooxygenase-1	90.28%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	85.98%	94.73%
CHEMBL4208	P20618	Proteasome component C5	85.54%	90.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.61%	85.30%
CHEMBL340	P08684	Cytochrome P450 3A4	84.11%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.97%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.57%	89.34%
CHEMBL5028	O14672	ADAM10	83.13%	97.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.57%	97.21%
CHEMBL2581	P07339	Cathepsin D	80.49%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.29%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163070297
• LOTUS: LTS0029325
• wikiData: Q105145650