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(22S)-cholest-5-ene-1-beta,3-beta,16-beta,22-tetrol 1-O-beta-galactopyranosyl-16-O-alpha-L-rhamnopyranoside

Canonical Smiles	OCC1OC(O[C@@H]2C[C@H](O)CC3=CCC4C([C@@]23C)CC[C@]2(C4C[C@@H]([C@@H]2[C@@H]([C@H](CCC(C)C)O)C)O[C@@H]2OC(C)C(C(C2O)O)O)C)C(C(C1O)O)O
InChI	InChI=1S/C39H66O13/c1-17(2)7-10-25(42)18(3)29-26(50-36-34(47)32(45)30(43)19(4)49-36)15-24-22-9-8-20-13-21(41)14-28(39(20,6)23(22)11-12-38(24,29)5)52-37-35(48)33(46)31(44)27(16-40)51-37/h8,17-19,21-37,40-48H,7,9-16H2,1-6H3/t18-,19?,21-,22?,23?,24?,25+,26+,27?,28-,29+,30?,31?,32?,33?,34?,35?,36+,37?,38+,39+/m1/s1
InChIKey	KPHPTPDIGJCFBA-PLBVLCHKSA-N
Formula	C₃₉H₆₆O₁₃
HBA	13
HBD	9
MW	742.94
Rotatable Bonds	10
TPSA	218.99
LogP	0.98
Number Rings	6
Number Aromatic Rings	0
Heavy Atom Count	52
Formal Charge	0
Fraction CSP3	0.95
Exact Mass	742.45
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Cordyline fruticosa	Agavaceae	Plantae	39501

Showing of synonyms

Fouedjou RT, Teponno RB, et al. (2014). Steroidal saponins from the leaves of Cordyline fruticosa (L.) A. Chev. and their cytotoxic and antimicrobial activity. Phytochemistry Letters, 2014, 7, 62-68. [View]

No compound-protein relationship available.

SMILES: O1CCCCC1OC(C2)CC(C23)CCC4C3CC=C5C4C(CCC5)OC6CCCCO6

Level: 2

Mol. Weight: 742.94 g/mol

SMILES: O1CCCCC1OC(C2)CC(C23)CCC4C3CC=C5C4CCCC5

Level: 1

Mol. Weight: 742.94 g/mol

SMILES: C1CCC(C12)CCC3C2CC=C4C3C(CCC4)OC5CCCCO5

Level: 1

Mol. Weight: 742.94 g/mol

SMILES: C1CCC(C12)CCC3C2CC=C4C3CCCC4

Level: 0

Mol. Weight: 742.94 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 742.94 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	0.7738
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.7738