3-[[(12E,18Z)-15-[10-(diaminomethylideneamino)decan-2-yl]-5,7,9,11,23,25,27,31,33,34,35-undecahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-3-yl]oxy]-3-oxopropanoic acid

Details

• Internal ID: 7194309a-4de3-4061-b470-c24d2c3c4e84
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 3-[[(12E,18Z)-15-[10-(diaminomethylideneamino)decan-2-yl]-5,7,9,11,23,25,27,31,33,34,35-undecahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-3-yl]oxy]-3-oxopropanoic acid
• SMILES (Canonical): CC1CCC=C(C(=O)OC(C(C=CC(C(C(CC(CC(CC(CC2CC(C(C(O2)(CC(C(CCC(C(C(CC1O)O)C)O)C)O)O)O)O)OC(=O)CC(=O)O)O)O)O)C)O)C)C(C)CCCCCCCCN=C(N)N)C
• SMILES (Isomeric): CC1CC/C=C(\C(=O)OC(C(/C=C/C(C(C(CC(CC(CC(CC2CC(C(C(O2)(CC(C(CCC(C(C(CC1O)O)C)O)C)O)O)O)O)OC(=O)CC(=O)O)O)O)O)C)O)C)C(C)CCCCCCCCN=C(N)N)/C
• InChI: InChI=1S/C55H99N3O18/c1-31-16-14-17-35(5)53(72)75-51(33(3)15-12-10-8-9-11-13-22-58-54(56)57)34(4)19-21-43(62)36(6)45(64)25-39(60)23-38(59)24-40(74-50(70)29-49(68)69)26-41-27-47(66)52(71)55(73,76-41)30-48(67)32(2)18-20-42(61)37(7)46(65)28-44(31)63/h17,19,21,31-34,36-48,51-52,59-67,71,73H,8-16,18,20,22-30H2,1-7H3,(H,68,69)(H4,56,57,58)/b21-19+,35-17-
• InChI Key: XIMUGTXGMOOAJL-TZFFEUMOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₉₉N₃O₁₈
• Molecular Weight: 1090.40 g/mol
• Exact Mass: 1089.69236332 g/mol
• Topological Polar Surface Area (TPSA): 386.00 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 2.61
• H-Bond Acceptor: 18
• H-Bond Donor: 14
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6840	68.40%
Caco-2	-	0.8637	86.37%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6251	62.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8263	82.63%
OATP1B3 inhibitior	+	0.9327	93.27%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9191	91.91%
P-glycoprotein inhibitior	+	0.7443	74.43%
P-glycoprotein substrate	+	0.8310	83.10%
CYP3A4 substrate	+	0.7368	73.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8822	88.22%
CYP3A4 inhibition	-	0.9437	94.37%
CYP2C9 inhibition	-	0.8306	83.06%
CYP2C19 inhibition	-	0.8073	80.73%
CYP2D6 inhibition	-	0.8958	89.58%
CYP1A2 inhibition	-	0.7886	78.86%
CYP2C8 inhibition	+	0.7866	78.66%
CYP inhibitory promiscuity	-	0.9889	98.89%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5820	58.20%
Eye corrosion	-	0.9818	98.18%
Eye irritation	-	0.9004	90.04%
Skin irritation	-	0.7230	72.30%
Skin corrosion	-	0.9158	91.58%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7253	72.53%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.6283	62.83%
skin sensitisation	-	0.8120	81.20%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.6592	65.92%
Acute Oral Toxicity (c)	III	0.5768	57.68%
Estrogen receptor binding	+	0.8164	81.64%
Androgen receptor binding	+	0.6695	66.95%
Thyroid receptor binding	+	0.5616	56.16%
Glucocorticoid receptor binding	+	0.7547	75.47%
Aromatase binding	+	0.6115	61.15%
PPAR gamma	+	0.8142	81.42%
Honey bee toxicity	-	0.6876	68.76%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8286	82.86%

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	99.76%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.52%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.55%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	96.10%	96.47%
CHEMBL2581	P07339	Cathepsin D	94.63%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.02%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.04%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.17%	93.56%
CHEMBL230	P35354	Cyclooxygenase-2	90.12%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.31%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.20%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.48%	95.89%
CHEMBL299	P17252	Protein kinase C alpha	88.21%	98.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.88%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.83%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.99%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.94%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.64%	95.89%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.95%	94.62%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.88%	96.38%
CHEMBL5028	O14672	ADAM10	83.62%	97.50%
CHEMBL2996	Q05655	Protein kinase C delta	83.50%	97.79%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.18%	96.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.93%	94.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.80%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.10%	95.17%
CHEMBL340	P08684	Cytochrome P450 3A4	80.94%	91.19%
CHEMBL4581	P52732	Kinesin-like protein 1	80.38%	93.18%

Plants that contains it

• Pogostemon cablin

Cross-Links

• PubChem: 5320654
• NPASS: NPC171488