[11-Benzoyloxy-12-(benzoyloxymethyl)-4,9-dimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-2-yl] pyridine-3-carboxylate

Details

• Internal ID: 22044fb4-4ef1-41d8-a51d-187e3f68ea2c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids
• IUPAC Name: [11-benzoyloxy-12-(benzoyloxymethyl)-4,9-dimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-2-yl] pyridine-3-carboxylate
• InChI: InChI=1S/C40H43NO7/c1-26(2)31-19-20-40(25-45-36(42)28-12-7-5-8-13-28)34(47-37(43)29-14-9-6-10-15-29)22-27(3)17-18-33-39(4,48-33)23-32(35(31)40)46-38(44)30-16-11-21-41-24-30/h5-16,21-22,24,32-35H,17-20,23,25H2,1-4H3
• InChI Key: BAWZCXWHQRYCJR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₃NO₇
• Molecular Weight: 649.80 g/mol
• Exact Mass: 649.30395271 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 7.71
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9793	97.93%
Caco-2	-	0.7741	77.41%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8006	80.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8848	88.48%
OATP1B3 inhibitior	+	0.9152	91.52%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	1.0000	100.00%
P-glycoprotein inhibitior	+	0.9205	92.05%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6964	69.64%
CYP2C9 substrate	-	0.8028	80.28%
CYP2D6 substrate	-	0.8571	85.71%
CYP3A4 inhibition	+	0.5321	53.21%
CYP2C9 inhibition	-	0.7376	73.76%
CYP2C19 inhibition	-	0.7180	71.80%
CYP2D6 inhibition	-	0.8916	89.16%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	+	0.8529	85.29%
CYP inhibitory promiscuity	+	0.5241	52.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6039	60.39%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.9134	91.34%
Skin irritation	-	0.7523	75.23%
Skin corrosion	-	0.9405	94.05%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8625	86.25%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	-	0.5817	58.17%
skin sensitisation	-	0.7974	79.74%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.8234	82.34%
Acute Oral Toxicity (c)	III	0.4897	48.97%
Estrogen receptor binding	+	0.7858	78.58%
Androgen receptor binding	+	0.7381	73.81%
Thyroid receptor binding	+	0.6151	61.51%
Glucocorticoid receptor binding	+	0.8201	82.01%
Aromatase binding	+	0.5575	55.75%
PPAR gamma	+	0.7645	76.45%
Honey bee toxicity	-	0.7944	79.44%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5245	52.45%
Fish aquatic toxicity	+	0.9927	99.27%

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	98.64%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.93%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.49%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	93.33%	94.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.28%	99.23%
CHEMBL2581	P07339	Cathepsin D	93.20%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	91.53%	90.17%
CHEMBL5028	O14672	ADAM10	89.25%	97.50%
CHEMBL2996	Q05655	Protein kinase C delta	86.06%	97.79%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.74%	95.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.25%	83.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.98%	96.67%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.90%	97.33%

Plants that contains it

• Nigella sativa

Cross-Links

• PubChem: 72836782
• LOTUS: LTS0237673
• wikiData: Q104922506