Skip Navigation Links
ScientificNameLabel
Lawnermis acid
PHCD compound ID : 2515
Chemical Names :
Lawnermis acid
Molecular Formula : C30H46O4
Molecular Weight : 470.33961
More Details :
Names & Synonyms: (3S,4S,4aR,6aR,6bS,8aR,12S,12aS,14aR,14bR)-3-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylic acid , (3S,4S,4aR,6aR,6bS,8aR,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-3-oxidanyl-2,3,4a,5,6,7,8,9,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylic acid , (3S,4S,4aR,6aR,6bS,8aR,12S,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-methylol-2,3,4a,5,6,7,8,9,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylic acid
Smiles: OC[C@@]12CC=C([C@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H]([C@@]1(C)C(=O)O)O)C)C
InChi : InChI=1S/C30H46O4/c1-18-9-14-30(17-31)16-15-27(4)20(24(30)19(18)2)7-8-21-26(3)12-11-23(32)29(6,25(33)34)22(26)10-13-28(21,27)5/h7,9,19,21-24,31-32H,8,10-17H2,1-6H3,(H,33,34)/t19-,21-,22-,23+,24+,26-,27-,28-,29+,30-/m1/s1
InChi Key : InChIKey=DSUDGDOHSCPMSQ-FIEVEXDASA-N
PubChem ID : 101703072
Rotatable bond count : 2 Rule of five : 1
Hydrogen bond acceptor count : 4 Ionization potential : 8.790498
Hydrogen bond donor count : 3 Electric dipole moment : 4.750
XLogP : 7.285 VDW volume : 492.905235
Molecular weight : 470.33961 HOMO-LUMO gap : 10.035000
Herb list :
Refrences & Litretures:
  
289.      Journal:'International Journal of Pharmaceutical Sciences and Drug Research'      Year:'2010'      Volume:'2'      Page:'91'      DOI:''      Title:'Lawsonia inermis Linnaeus: A Phytopharmacological Review'
Copyright © 2017, Chemistry and Chemical Engineering Research Center of Iran. All rights reserved.
Follow us