ANPDB

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Di-podocarpanoid hugonone A

Canonical Smiles	O=C1[C@@H]2C3=C([C@@H](C1(C)O)[C@H]1[C@@]42CC[C@H]2[C@@](C4=CC(=O)[C@@]1(C)O)(C)CC[C@@H](C2(C)C)O)CC[C@H]1[C@@]3(C)CC[C@@H](C1(C)C)O
InChI	InChI=1S/C36H52O6/c1-30(2)19-10-9-18-25(33(19,6)15-13-23(30)38)27-29(40)35(8,42)26(18)28-34(7,41)24(39)17-21-32(5)14-12-22(37)31(3,4)20(32)11-16-36(21,27)28/h17,19-20,22-23,26-28,37-38,41-42H,9-16H2,1-8H3/t19-,20-,22+,23+,26-,27+,28-,32-,33-,34-,35?,36+/m1/s1
InChIKey	AHKAJNLWAZYDIO-BKENLOJUSA-N
Formula	C₃₆H₅₂O₆
HBA	6
HBD	4
MW	580.81
Rotatable Bonds	0
TPSA	115.06
LogP	4.92
Number Rings	8
Number Aromatic Rings	0
Heavy Atom Count	42
Formal Charge	0
Fraction CSP3	0.83
Exact Mass	580.38
Number of Lipinski Rule Violations	1

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Hugonia busseana	Liliaceae	Plantae	586373

Showing of synonyms

Baraza LD, Joseph CC, et al. (2007). A new cytotoxic and larvicidal himachalenoid, rosanoids and other constituents of Hugonia busseana.. Natural Product Research,2007,21(11),1027-1031. [View] [PubMed]

No compound-protein relationship available.

SMILES: C1CCCC(CC2)C1C(C234)=CC(=O)CC4C5C6=C(C3C(=O)C5)C7C(CC6)CCCC7

Level: 0

Mol. Weight: 580.81 g/mol

No bioactivities available.

Absorption

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7765
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7765