3-Epioleanolic acid

PubChem CID: 11869658

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Compound Synonyms	3-Epioleanolic acid, 25499-90-5, Epi-Oleanolic Acid, 3-epi-Oleanolic Acid, CHEMBL486382, CHEBI:68103, (20R)-3alpha-Hydroxyolean-12-en-28-oic acid, 3-alpha-Hydroxyolean-12-en-28-oate, (4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, 3-alpha-Hydroxyolean-12-en-28-oic acid, Epi-oleanolate, 3-Epioleanolate, SCHEMBL26940985, DTXSID201316135, BDBM50241532, AKOS037515061, LMPR0106150020, 3alpha-Hydroxyolean-12-en-28-oic Acid, DA-69094, XE180444, (3alpha)-3-hydroxyolean-12-en-28-oic acid, G13570, Q27136594, (4aS,6aS,6bR,8aR,10R,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	57.5
Hydrogen Bond Donor Count	2.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Np Classifier Class	Oleanane triterpenoids
Deep Smiles	O[C@@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C
Heavy Atom Count	33.0
Classyfire Class	Prenol lipids
Description	Isolated from sage Salvia officinalis and other plants. 3-Epioleanolic acid is found in common sage.
Scaffold Graph Node Level	C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Classyfire Subclass	Triterpenoids
Isotope Atom Count	0.0
Molecular Complexity	885.0
Database Name	cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	8.0
Uniprot Id	P00489, P18031, P17706
Iupac Name	(4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Prediction Hob	1.0
Class	Prenol lipids
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Target Id	NPT178, NPT1210
Xlogp	7.5
Superclass	Lipids and lipid-like molecules
Subclass	Triterpenoids
Gsk 4 400 Rule	False
Molecular Formula	C30H48O3
Scaffold Graph Node Bond Level	C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1
Prediction Swissadme	0.0
Inchi Key	MIJYXULNPSFWEK-KDQGZELNSA-N
Silicos It Class	Poorly soluble
Fcsp3	0.9
Logs	-4.862
Rotatable Bond Count	1.0
State	Solid
Logd	5.045
Synonyms	3-alpha-Hydroxyolean-12-en-28-oate, 3-alpha-Hydroxyolean-12-en-28-oic acid, 3-Epioleanolic acid, epi-Oleanolic acid, 3-Epioleanolate, Epi-oleanolic acid, Epi-oleanolate, 3-alpha-Hydroxyolean-12-en-28-Oate, 3-alpha-Hydroxyolean-12-en-28-Oic acid, 3-epioleanolic-acid, epioleanolic acid
Esol Class	Poorly soluble
Functional Groups	CC(=O)O, CC=C(C)C, CO
Compound Name	3-Epioleanolic acid
Kingdom	Organic compounds
Prediction Hob Swissadme	0.0
Exact Mass	456.36
Formal Charge	0.0
Monoisotopic Mass	456.36
Hydrogen Bond Acceptor Count	3.0
Molecular Weight	456.7
Gi Absorption	False
Covalent Unit Count	1.0
Total Atom Stereocenter Count	8.0
Total Bond Stereocenter Count	0.0
Molecular Framework	Aliphatic homopolycyclic compounds
Lipinski Rule Of 5	True
Esol	-7.324308200000002
Inchi	InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23+,27-,28+,29+,30-/m0/s1
Smiles	C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O
Nring	5.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Taxonomy Direct Parent	Triterpenoids
Np Classifier Superclass	Triterpenoids

1. Outgoing r'ship FOUND_IN to/from Achyranthes Bidentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
2. Outgoing r'ship FOUND_IN to/from Aglaia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
3. Outgoing r'ship FOUND_IN to/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
4. Outgoing r'ship FOUND_IN to/from Campsis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
5. Outgoing r'ship FOUND_IN to/from Dendrobium Chrysotoxum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
6. Outgoing r'ship FOUND_IN to/from Diospyros Kaki (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
7. Outgoing r'ship FOUND_IN to/from Duabanga Grandiflora (Plant) Rel Props:Reference:ISBN:9788185042084
8. Outgoing r'ship FOUND_IN to/from Eriobotrya Japonica (Plant) Rel Props:Source_db:npass_chem_all
9. Outgoing r'ship FOUND_IN to/from Erythrina Variegata (Plant) Rel Props:Source_db:npass_chem_all
10. Outgoing r'ship FOUND_IN to/from Eurybia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
11. Outgoing r'ship FOUND_IN to/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all
12. Outgoing r'ship FOUND_IN to/from Forsythia Suspensa (Plant) Rel Props:Source_db:npass_chem_all
13. Outgoing r'ship FOUND_IN to/from Hydnocarpus Hainanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
14. Outgoing r'ship FOUND_IN to/from Ligustrum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
15. Outgoing r'ship FOUND_IN to/from Liquidambar Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
16. Outgoing r'ship FOUND_IN to/from Liquidambar Styraciflua (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
17. Outgoing r'ship FOUND_IN to/from Lycopus Lucidus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
18. Outgoing r'ship FOUND_IN to/from Oldenlandia Diffusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
19. Outgoing r'ship FOUND_IN to/from Paeonia Lactiflora (Plant) Rel Props:Source_db:npass_chem_all
20. Outgoing r'ship FOUND_IN to/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
21. Outgoing r'ship FOUND_IN to/from Pinus Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
22. Outgoing r'ship FOUND_IN to/from Plantago Depressa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
23. Outgoing r'ship FOUND_IN to/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
24. Outgoing r'ship FOUND_IN to/from Polygonum Aviculare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
25. Outgoing r'ship FOUND_IN to/from Prunella Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
26. Outgoing r'ship FOUND_IN to/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
27. Outgoing r'ship FOUND_IN to/from Quercus Canariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
28. Outgoing r'ship FOUND_IN to/from Radermachera Boniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
29. Outgoing r'ship FOUND_IN to/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
30. Outgoing r'ship FOUND_IN to/from Rubus Chingii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
31. Outgoing r'ship FOUND_IN to/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
32. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
33. Outgoing r'ship FOUND_IN to/from Sciadotenia Toxifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
34. Outgoing r'ship FOUND_IN to/from Soulamea Pancheri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
35. Outgoing r'ship FOUND_IN to/from Valeriana Microphylla (Plant) Rel Props:Source_db:npass_chem_all
36. Outgoing r'ship FOUND_IN to/from Viscum Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
37. Outgoing r'ship FOUND_IN to/from Viscum Coloratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all

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3-Epioleanolic acid

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Phytochemical Properties

Associated Connections 37

Plant Connections 37