ANPDB

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4alpha-methoxyhimachal-10-en-5beta-ol

Canonical Smiles	O=C1[C@@H]2C3=C([C@H]([C@@]1(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)CCC(=O)C1(C)C
InChI	InChI=1S/C36H50O6/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/h17,19-20,22,26-28,37,41-42H,9-16H2,1-8H3/t19-,20-,22+,26-,27-,28-,32-,33-,34-,35+,36-/m0/s1
InChIKey	PQWZTIFQLLOKAH-SBKQUWTASA-N
Formula	C₃₆H₅₀O₆
HBA	6
HBD	3
MW	578.79
Rotatable Bonds	0
TPSA	111.9
LogP	5.13
Number Rings	8
Number Aromatic Rings	0
Heavy Atom Count	42
Formal Charge	0
Fraction CSP3	0.81
Exact Mass	578.36
Number of Lipinski Rule Violations	2

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Hugonia castaneifolia	Liliaceae	Plantae	610148
2	Hugonia castaneifolia	Liliaceae	Plantae	610148

Showing of synonyms

Baraza LD, Joseph CC, et al. (2008). Antifungal rosane diterpenes and other constituents of Hugonia castaneifolia.. Phytochemistry,2008,69(1),200-205. [View] [PubMed]
Mdee LK, Waibel R, et al. (1998). Rosane diterpenes and bis-dinorditerpenes from Hugonia casteneifolia.. Phytochemistry,1998,49(4),1107-1113. [View] [PubMed]

Nmrshiftdb2: 70082086

No compound-protein relationship available.

SMILES: C1CCCC(CC2)C1C(C234)=CC(=O)CC4C5C6=C(C3C(=O)C5)C7C(CC6)CC(=O)CC7

Level: 0

Mol. Weight: 578.79 g/mol

No bioactivities available.

Absorption

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Liver carboxylesterase 1	P23141	EST1_HUMAN	Homo sapiens	3	0.7417
Liver carboxylesterase 1	P23141	EST1_HUMAN	Homo sapiens	3	0.7417