ANPDB

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Septanoecdysone

Canonical Smiles	CO[C@@]1(COC[C@H]([C@H]([C@H]1O)O)O)OC([C@@](C1CCC2(C1(C)CCC1C2=CC(=O)C2C1CC(O)C(C2)O)O)(O)C)CCC(O)(C)C
InChI	InChI=1S/C33H54O12/c1-29(2,40)9-8-26(45-33(43-5)16-44-15-24(37)27(38)28(33)39)31(4,41)25-7-11-32(42)20-14-21(34)19-13-23(36)22(35)12-18(19)17(20)6-10-30(25,32)3/h14,17-19,22-28,35-42H,6-13,15-16H2,1-5H3/t17?,18?,19?,22?,23?,24-,25?,26?,27-,28-,30?,31-,32?,33+/m1/s1
InChIKey	IEBKSEMYCSZHEA-ZMCLFYFXSA-N
Formula	C₃₃H₅₄O₁₂
HBA	12
HBD	8
MW	642.78
Rotatable Bonds	8
TPSA	206.6
LogP	-0.06
Number Rings	5
Number Aromatic Rings	0
Heavy Atom Count	45
Formal Charge	0
Fraction CSP3	0.91
Exact Mass	642.36
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Atriplex portulacoides	Chenopodiaceae	Plantae	376799

Showing of synonyms

Nejma AB, Nguir A, et al. (2015). New septanoside and 20-hydroxyecdysone septanoside derivative from Atriplex portulacoides roots with preliminary biological activities. Bioorganic and Medicinal Chemistry Letters,2015,25(8),1665-1670. [View] [PubMed]

Nmrshiftdb2: 70110389

No compound-protein relationship available.

SMILES: C1OCCCCC1OCCC2CCC(C23)C=4C(CC3)C5C(C(=O)C4)CCCC5

Level: 1

Mol. Weight: 642.78 g/mol

SMILES: C1CCC(C12)CCC3C2=CC(=O)C4C3CCCC4

Level: 0

Mol. Weight: 642.78 g/mol

SMILES: C1CCCOCC1

Level: 0

Mol. Weight: 642.78 g/mol

Antibacterial

Anticholinesterase

Antioxidant

Absorption

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.7282
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.7282