ANPDB

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Prosapgenin

Canonical Smiles	OCC1OC(OC(=O)C23CCC4(C(=CCC5C4(C)CCC4C5(C)CC(C(C4(C)C(=O)OC4OC(CO)C(C(C4O)O)O)O)O)C3CC(CC2)(C)C)CO)C(C(C1O)O)O
InChI	InChI=1S/C42H66O17/c1-37(2)10-11-41(36(55)59-34-31(52)29(50)27(48)23(17-44)57-34)12-13-42(18-45)19(20(41)14-37)6-7-24-38(3)15-21(46)32(53)40(5,25(38)8-9-39(24,42)4)35(54)58-33-30(51)28(49)26(47)22(16-43)56-33/h6,20-34,43-53H,7-18H2,1-5H3
InChIKey	YDQIRODFTJGGMP-UHFFFAOYSA-N
Formula	C₄₂H₆₆O₁₇
HBA	17
HBD	11
MW	842.97
Rotatable Bonds	7
TPSA	293.59
LogP	-1.24
Number Rings	7
Number Aromatic Rings	0
Heavy Atom Count	59
Formal Charge	0
Fraction CSP3	0.9
Exact Mass	842.43
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Leucas nutans	Lamiaceae	Plantae	378905

Showing of synonyms

Ele S, G/Yesus T, et al. (2007). Chemical studies of Leucas martinicensis. M.Sc. Thesis, Addis Ababa University, Ethiopia,2007. [View] [PubMed]

Pubchem: 420552

Nmrshiftdb2: 80021050

No compound-protein relationship available.

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)C(CCC6)C(=O)OC7CCCCO7

Level: 2

Mol. Weight: 842.97 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6

Level: 1

Mol. Weight: 842.97 g/mol

SMILES: O1CCCCC1OC(=O)C(CCC2)C(CC3)C2C(CC4)C3C(C=45)CCC6C5CCCC6

Level: 1

Mol. Weight: 842.97 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 842.97 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 842.97 g/mol

No bioactivities available.

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	0.7728
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.7728