Molecule

echinophyllin A

AlkaPlorer ID: AK153672

Synonym: None

IUPAC Name: (4aR,5S,6R,8aR)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

Structure

SMILES: C[C@@H]1CC[C@@]2(C)C(C(=O)O)=CCC[C@@H]2[C@@]1(C)CCC1=CCN(CCC2=CC=C(O)C=C2)C1=O

InChI: InChI=1S/C28H37NO4/c1-19-11-15-28(3)23(26(32)33)5-4-6-24(28)27(19,2)16-12-21-14-18-29(25(21)31)17-13-20-7-9-22(30)10-8-20/h5,7-10,14,19,24,30H,4,6,11-13,15-18H2,1-3H3,(H,32,33)/t19-,24-,27+,28+/m1/s1

InChIKey: FJBITCQPFVHFSN-MLXWKZDWSA-N

Reference

Echinophyllins C−F, New Nitrogen-Containing Clerodane Diterpenoids from Echinodorus macrophyllus

PubChem CID: 15886451

LOTUS: LTS0120213

SuperNatural Ⅲ: SN0087098-02

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Casearia sylvestris	Casearia	Salicaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 451.6070000000002

TPSA？: 77.84

MolLogP？: 5.347000000000006

Number of H-Donors: 2

Number of H-Acceptors: 3

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi