ANPDB

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Hederagenin

Canonical Smiles	OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C
InChI	InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1
InChIKey	PGOYMURMZNDHNS-MYPRUECHSA-N
Formula	C₃₀H₄₈O₄
HBA	3
HBD	3
MW	472.71
Rotatable Bonds	2
TPSA	77.76
LogP	6.21
Number Rings	5
Number Aromatic Rings	0
Heavy Atom Count	34
Formal Charge	0
Fraction CSP3	0.9
Exact Mass	472.36
Number of Lipinski Rule Violations	1

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Atractylis flava	Asteraceae	Plantae	41483
2	Cussonia holstii	Araliaceae	Plantae	256620
3	Cussonia holstii	Araliaceae	Plantae	256620
4	Lannea schimperi	Anacardiaceae	Plantae	1899192
5	Sarcocephalus pobeguinii	Rubiaceae	Plantae	170073

Showing of synonyms

Nguemo RT, Mbouangouere R, et al. (2022). A new ceramide from the leaves of Lannea schimperi (Hochst. ex A.Rich.) Engl.. Natural product research,2022, 36(2), 515-522. [View] [PubMed]
He W, Van Puyvelde L, et al. (2003). Antitrichomonas in vitro activity of Cussonia holstii Engl.. Natural Product Research,2003,17(2),127-133. [View] [PubMed]
Chabani S, Haba H, et al. (2013). Flavonoid glycosides and triterpenoids from Atractylis flava.. Phytochemistry Letters,2013,6,9-13. [View]
Mfotie Njoya E, Ndemangou B, et al. (2023). In vitro antiproliferative, anti-inflammatory effects and molecular docking studies of natural compounds isolated from Sarcocephalus pobeguinii (Hua ex Pobég).. Frontiers in pharmacology,2023, 14, 1205414. [View] [PubMed]
He W, De Kimpe N. (2000). Study of biological active principles from Kenyan medicinal plants. PhD Thesis, University of Ghent, Belgium, 2000-2001. [View]