ANPDB

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Grandifloric acid-15-beta-glucoside

Canonical Smiles	OCC1O[C@@H](O[C@@H]2C(=C)C3C[C@]42CC[C@H]2[C@@]([C@@H]4CC3)(C)CCC[C@@]2(C)C(=O)O)[C@H](C([C@@H]1O)O)O
InChI	InChI=1S/C26H40O8/c1-13-14-5-6-17-24(2)8-4-9-25(3,23(31)32)16(24)7-10-26(17,11-14)21(13)34-22-20(30)19(29)18(28)15(12-27)33-22/h14-22,27-30H,1,4-12H2,2-3H3,(H,31,32)/t14?,15?,16-,17-,18+,19?,20-,21+,22-,24+,25+,26+/m0/s1
InChIKey	JDYZXLGORPLUBQ-POOCKXKTSA-N
Formula	C₂₆H₄₀O₈
HBA	7
HBD	5
MW	480.6
Rotatable Bonds	4
TPSA	136.68
LogP	1.84
Number Rings	5
Number Aromatic Rings	0
Heavy Atom Count	34
Formal Charge	0
Fraction CSP3	0.88
Exact Mass	480.27
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Pulicaria undulata	Asteraceae	Plantae	119186

Showing of synonyms

Abdel Bar F.M, Elsbaey M, et al. (2020). Phytochemical, antimicrobial and antiquorum-sensing studies of pulicaria undulata L.: a revision on the structure of 1b,2a,3b,19a,23-pentahydroxy-urs-12-en-28-oic acid. Natural product research, 2020, 34(6), 804-809. [View] [PubMed]

No compound-protein relationship available.

SMILES: O1CCCCC1OC2C(=C)C(C3)CCC(C234)C5C(CC4)CCCC5

Level: 1

Mol. Weight: 480.6 g/mol

SMILES: C=C(C1)C(C2)CCC(C123)C4C(CC3)CCCC4

Level: 0

Mol. Weight: 480.6 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 480.6 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	0.8935
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7413