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15beta-hydroxycalotropin

Canonical Smiles	O=C[C@]12C[C@H]3O[C@@]4(O)[C@@H](O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)[C@H](O)C[C@@H]2C1=CC(=O)OC1)C)C
InChI	InChI=1S/C29H40O10/c1-14-7-23(32)29(35)25(37-14)38-20-9-16-3-4-18-17(27(16,13-30)11-21(20)39-29)5-6-26(2)19(10-22(31)28(18,26)34)15-8-24(33)36-12-15/h8,13-14,16-23,25,31-32,34-35H,3-7,9-12H2,1-2H3/t14-,16+,17+,18-,19-,20-,21-,22-,23+,25+,26-,27-,28-,29+/m1/s1
InChIKey	ZABRUXSLNOYHLJ-QQIHNUQVSA-N
Formula	C₂₉H₄₀O₁₀
HBA	10
HBD	4
MW	548.63
Rotatable Bonds	2
TPSA	151.98
LogP	0.97
Number Rings	7
Number Aromatic Rings	0
Heavy Atom Count	39
Formal Charge	0
Fraction CSP3	0.86
Exact Mass	548.26
Number of Lipinski Rule Violations	1

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Gomphocarpus sinaicus	Apocynaceae	Plantae	2291033
2	Gomphocarpus sinaicus	Apocynaceae	Plantae	2291033

Showing of synonyms

Abdel-Azim NS. (1998). A cardenolide glycoside from Gomphocarpus sinaicus. Phytochemistry,1998,49(1),273-275. [View]
El-Askary H, Holzl J, et al. (1993). Cardenolide glycosides with doubly linked sugars from Gomphocarpus sinaicus. Phytochemistry,1993,34(5),1399-1402. [View]

Nmrshiftdb2: 70016134

No compound-protein relationship available.

SMILES: C1OC(=O)C=C1C2CCC(C23)C4C(CC3)C5C(CC4)CC6C(C5)OC7C(O6)OCCC7

Level: 1

Mol. Weight: 548.63 g/mol

SMILES: C1CCC(C12)CCC3C2CCC4C3CC5C(C4)OC6C(O5)CCCO6

Level: 0

Mol. Weight: 548.63 g/mol

SMILES: O=C1C=CCO1

Level: 0

Mol. Weight: 548.63 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	0.7733
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.7733