ANPDB

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Sericoside

Canonical Smiles	OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC([C@H]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@]2(C)CO)O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	InChI=1S/C36H58O11/c1-31(2)11-13-36(30(45)47-29-26(42)25(41)24(40)20(16-37)46-29)14-12-34(5)18(23(36)28(31)44)7-8-22-32(3)15-19(39)27(43)33(4,17-38)21(32)9-10-35(22,34)6/h7,19-29,37-44H,8-17H2,1-6H3/t19-,20-,21-,22-,23-,24-,25+,26-,27+,28+,29+,32+,33-,34-,35-,36+/m1/s1
InChIKey	CMZFNIMQBCBHEX-JRIAKSEUSA-N
Formula	C₃₆H₅₈O₁₁
HBA	11
HBD	8
MW	666.85
Rotatable Bonds	4
TPSA	197.37
LogP	1.41
Number Rings	6
Number Aromatic Rings	0
Heavy Atom Count	47
Formal Charge	0
Fraction CSP3	0.92
Exact Mass	666.4
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Terminalia brownii	Combretaceae	Plantae	1548809
2	Combretum molle	Combretaceae	Plantae	507414
3	Combretum molle	Combretaceae	Plantae	507414
4	Terminalia ivorensis	Combretaceae	Plantae	578550

Showing of synonyms

Ponou BK, Teponno RB, et al. (2010). Dimeric antioxidant and cytotoxic triterpenoid saponins from Terminalia ivorensis A. Chev.. Phytochemistry,2010, 71(17-18), 2108-2115. [View] [PubMed]
Asres K, Bucar F, et al. (2001). In vitro antiprotozoal activity of extract and compounds from the stem bark of Combretum molle. Phytotherapy Reseach,2001,15(7),613-617. [View] [PubMed]
Asres K, Bucar F, et al. (2001). Investigations on antimycobacterial activity of some Ethiopian medicinal plants. Phytotherapy Research,2001,15(4),323-326. [View] [PubMed]
Machumi F, Midiwo JO, et al. (2013). Phytochemical, antimicrobial and antiplasmodial investigations of Terminalia brownii. Natural Product Communications,2013,8(6),761-764. [View] [PubMed]

Nmrshiftdb2: 60029728

No compound-protein relationship available.

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

Level: 1

Mol. Weight: 666.85 g/mol

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

Level: 0

Mol. Weight: 666.85 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 666.85 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	0.9027
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.9027