[(1S,6R,7S,8R,10S,11R,13S,14R,15S,16S)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-13-hydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.01,14.03,11.06,10]icosa-3,17-dien-8-yl] acetate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	c0713da8-3d5c-439b-ac74-44a0ae0ae960
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name	[(1S,6R,7S,8R,10S,11R,13S,14R,15S,16S)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-13-hydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.01,14.03,11.06,10]icosa-3,17-dien-8-yl] acetate
SMILES (Canonical)	CC(C1C(CC2(C1(CC=C3C2CC(C4C5(COC4(C3)C=CC5NC(=O)C6=CC=CC=C6)C)O)C)C)OC(=O)C)N(C)C
SMILES (Isomeric)	C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3[C@H]2C[C@@H]([C@H]4[C@@]5(CO[C@@]4(C3)C=C[C@@H]5NC(=O)C6=CC=CC=C6)C)O)C)C)OC(=O)C)N(C)C
InChI	InChI=1S/C35H48N2O5/c1-21(37(6)7)29-27(42-22(2)38)19-34(5)25-17-26(39)30-32(3)20-41-35(30,18-24(25)13-15-33(29,34)4)16-14-28(32)36-31(40)23-11-9-8-10-12-23/h8-14,16,21,25-30,39H,15,17-20H2,1-7H3,(H,36,40)/t21-,25+,26-,27+,28-,29-,30-,32+,33+,34-,35+/m0/s1
InChI Key	JTYUIQIWSMPTDQ-RRWISKKNSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₅H₄₈N₂O₅
Molecular Weight	576.80 g/mol
Exact Mass	576.35632264 g/mol
Topological Polar Surface Area (TPSA)	88.10 Å²
XlogP	4.20
Atomic LogP (AlogP)	4.76
H-Bond Acceptor	6
H-Bond Donor	2
Rotatable Bonds	5

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9740	97.40%
Caco-2	-	0.7850	78.50%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5626	56.26%
OATP2B1 inhibitior	-	0.7200	72.00%
OATP1B1 inhibitior	+	0.8444	84.44%
OATP1B3 inhibitior	+	0.9374	93.74%
MATE1 inhibitior	-	0.8272	82.72%
OCT2 inhibitior	-	0.8859	88.59%
BSEP inhibitior	+	0.9712	97.12%
P-glycoprotein inhibitior	+	0.7757	77.57%
P-glycoprotein substrate	+	0.6858	68.58%
CYP3A4 substrate	+	0.7171	71.71%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7734	77.34%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.8038	80.38%
CYP2C19 inhibition	-	0.7974	79.74%
CYP2D6 inhibition	-	0.9071	90.71%
CYP1A2 inhibition	-	0.8037	80.37%
CYP2C8 inhibition	+	0.6462	64.62%
CYP inhibitory promiscuity	-	0.8333	83.33%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5118	51.18%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.9406	94.06%
Skin irritation	-	0.7608	76.08%
Skin corrosion	-	0.9257	92.57%
Ames mutagenesis	-	0.5683	56.83%
Human Ether-a-go-go-Related Gene inhibition	+	0.7525	75.25%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.6087	60.87%
skin sensitisation	-	0.8508	85.08%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	+	0.5622	56.22%
Acute Oral Toxicity (c)	III	0.5307	53.07%
Estrogen receptor binding	+	0.7949	79.49%
Androgen receptor binding	+	0.7545	75.45%
Thyroid receptor binding	+	0.5965	59.65%
Glucocorticoid receptor binding	+	0.7731	77.31%
Aromatase binding	+	0.7248	72.48%
PPAR gamma	+	0.7562	75.62%
Honey bee toxicity	-	0.6581	65.81%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9956	99.56%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	99.57%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.24%	91.11%
CHEMBL1914	P06276	Butyrylcholinesterase	95.92%	95.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.79%	96.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	93.17%	94.08%
CHEMBL2581	P07339	Cathepsin D	93.03%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.67%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.52%	94.62%
CHEMBL205	P00918	Carbonic anhydrase II	92.04%	98.44%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	91.88%	87.67%
CHEMBL340	P08684	Cytochrome P450 3A4	91.31%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.88%	99.23%
CHEMBL5028	O14672	ADAM10	89.00%	97.50%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	87.15%	94.23%
CHEMBL3401	O75469	Pregnane X receptor	86.14%	94.73%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.46%	93.00%
CHEMBL1951	P21397	Monoamine oxidase A	83.74%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.63%	99.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.38%	98.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.17%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.11%	97.14%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	82.32%	94.97%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.27%	97.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.43%	81.11%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	81.41%	91.65%
CHEMBL3776	Q14790	Caspase-8	80.92%	97.06%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.71%	100.00%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	80.68%	89.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.01%	85.14%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.