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COCONUT Compound

3-Epicorosolic acid

CNP0215187.3 · C30H48O4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name3-Epicorosolic acid
IUPAC Name(1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},11~{R},12~{a}~{R},14~{b}~{S})-10,11-dihydroxy-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-4~{a}-carboxylic acid
COCONUT IDCNP0215187.3
CAS52213-27-1
InChIKeyHFGSQOYIOKBQOW-RFMFWNHYSA-N
InChIInChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12

Properties

Molecular FormulaC30H48O4
Molecular Weight472.71
Exact Mass472.35526
Log P (ALogP)6.06
TPSA77.76
H-Bond Donors / Acceptors3 / 3
Rotatable Bonds1
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.41
NP-likeness3.26

Classification

NP PathwayTerpenoids
NP SuperclassTriterpenoids
NP ClassUrsane and Taraxastane triterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassTriterpenoids

Reported in GR-MAPs Plants

Centella asiatica as “Centella asiatica” in COCONUT
Vitex negundo as “Vitex negundo; Vitex negundo var. cannabifolia” in COCONUT
Chlorophytum brovillianum as “Chlorophytum borivilianum” in COCONUT

References (13)

  1. 10.1007/S11418-006-0015-9
  2. 10.1016/0031-9422(96)00038-6
  3. 10.1016/J.FITOTE.2010.12.003
  4. 10.1016/J.PHYTOCHEM.2005.05.008
  5. 10.1016/S0040-4020(01)90428-4
  6. 10.1021/NP500509Q
  7. 10.1021/NP990584M
  8. 10.1021/np500509q
  9. 10.1055/S-2000-8531
  10. 10.1055/S-2006-960811
  11. 10.1248/BPB.28.173
  12. 10.1248/BPB.28.1995
  13. 10.1248/CPB.59.392

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.