negombin A

Details

• Internal ID: 0ea97f4e-8ff3-471e-8138-617a950bc16a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1R,4aR,5S,6S,8S,8aS)-6-chloro-8-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
• InChI: InChI=1S/C20H29ClO3/c1-13(2)6-5-9-19(3)16-8-7-14(11-22)15(12-23)20(16,4)18(24)10-17(19)21/h6-7,11-12,15-18,24H,5,8-10H2,1-4H3/t15-,16-,17-,18-,19-,20+/m0/s1
• InChI Key: PVWNALVHQUKYII-RPZLJYRGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₉ClO₃
• Molecular Weight: 352.90 g/mol
• Exact Mass: 352.1805225 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 4.08
• H-Bond Acceptor: 3
• 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	+	0.9967	99.67%
Caco-2	+	0.7274	72.74%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8026	80.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8240	82.40%
OATP1B3 inhibitior	+	0.9260	92.60%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.7282	72.82%
P-glycoprotein inhibitior	-	0.6783	67.83%
P-glycoprotein substrate	-	0.7306	73.06%
CYP3A4 substrate	+	0.6117	61.17%
CYP2C9 substrate	-	0.7791	77.91%
CYP2D6 substrate	-	0.8625	86.25%
CYP3A4 inhibition	-	0.6150	61.50%
CYP2C9 inhibition	-	0.7843	78.43%
CYP2C19 inhibition	-	0.8733	87.33%
CYP2D6 inhibition	-	0.8922	89.22%
CYP1A2 inhibition	-	0.9407	94.07%
CYP2C8 inhibition	-	0.6817	68.17%
CYP inhibitory promiscuity	-	0.7774	77.74%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8651	86.51%
Carcinogenicity (trinary)	Non-required	0.6439	64.39%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.9627	96.27%
Skin irritation	+	0.5522	55.22%
Skin corrosion	-	0.9288	92.88%
Ames mutagenesis	-	0.6964	69.64%
Human Ether-a-go-go-Related Gene inhibition	+	0.7432	74.32%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.6051	60.51%
skin sensitisation	-	0.5544	55.44%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.8376	83.76%
Acute Oral Toxicity (c)	III	0.7477	74.77%
Estrogen receptor binding	+	0.6957	69.57%
Androgen receptor binding	-	0.4949	49.49%
Thyroid receptor binding	+	0.5491	54.91%
Glucocorticoid receptor binding	+	0.5533	55.33%
Aromatase binding	-	0.5491	54.91%
PPAR gamma	+	0.5538	55.38%
Honey bee toxicity	-	0.6599	65.99%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
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	96.45%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.42%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.14%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.97%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.12%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.72%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	84.88%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.57%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.44%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.11%	96.95%
CHEMBL1871	P10275	Androgen Receptor	81.72%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.80%	86.33%
CHEMBL4208	P20618	Proteasome component C5	80.51%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.19%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162888735
• LOTUS: LTS0229821
• wikiData: Q105215648