IngredientID 26327

Methyl oleanolate

C31H50O3

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Herb: 3Ingredient: 1Target: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 26327
Core Entity Id: 32455
Source Entity Count: 1
Preferred Name: Methyl oleanolate
Name En
Pubchem Id: 92900
Smiles Canonical: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)OC)C
Molecular Formula: C31H50O3
Molecular Weight: 470.7380
Inchikey: BTXWOKJOAGWCSN-JBYJGCOVSA-N
Inchi: InChI=1S/C31H50O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-24,32H,10-19H2,1-8H3/t21-,22-,23+,24-,28-,29+,30+,31-/m0/s1
Isomeric 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)OC)C)C)(C)C)O
Cas Id
Ob Score
Mol Logp: 7.3220
Num H Donors: 1
Num H Acceptors: 3
Num Rotatable Bonds: 1
Drug Likeness: 0.3220
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Methyl Oleanolate

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Methyl Oleanolate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Methyl oleanolate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Methyl oleanolate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Methyl oleanolate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Methyl oleanolate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

夏枯草

Role

TCM_name

Source

TCMBank

Preferred

Name

XIA KU CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Selfheal

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-Methyl 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-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-Methyl 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-carboxylate

Role

alias

Source

TCMBank

Preferred

Name

(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-Methyl 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-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-Methyl 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-carboxylate

Role

alias

Source

SymMap_v2

Preferred

Name

1724-17-0

Role

alias

Source

SymMap_v2

Preferred

Name

1724-17-0

Role

alias

Source

HERB_v2

Preferred

Name

1724-17-0

Role

alias

Source

itcmdb_public

Preferred

Name

1724-17-0

Role

alias

Source

TCMBank

Preferred

Name

3-Hydroxy-(3-beta)-olean-12-en-28-oic acid methyl ester

Role

alias

Source

TCMBank

Preferred

Name

3-Hydroxy-(3-beta)-olean-12-en-28-oic acid methyl ester

Role

alias

Source

SymMap_v2

Preferred

Name

724M170

Role

alias

Source

TCMBank

Preferred

Name

724M170

Role

alias

Source

SymMap_v2

Preferred

Name

AC1L3P2P

Role

alias

Source

TCMBank

Preferred

Name

AC1L3P2P

Role

alias

Source

SymMap_v2

Preferred

Name

AJ-47546

Role

alias

Source

TCMBank

Preferred

Name

AJ-47546

Role

alias

Source

SymMap_v2

Preferred

Name

AK-61160

Role

alias

Source

SymMap_v2

Preferred

Name

AK-61160

Role

alias

Source

TCMBank

Preferred

Name

AKOS016036260

Role

alias

Source

SymMap_v2

Preferred

Name

AKOS016036260

Role

alias

Source

TCMBank

Preferred

Name

AN-49781

Role

alias

Source

TCMBank

Preferred

Name

AN-49781

Role

alias

Source

SymMap_v2

Preferred

Name

Ambap1724-17-0

Role

alias

Source

SymMap_v2

Preferred

Name

Ambap1724-17-0

Role

alias

Source

TCMBank

Preferred

Name

BDBM50242287

Role

alias

Source

SymMap_v2

Preferred

Name

BDBM50242287

Role

alias

Source

TCMBank

Preferred

Name

BG01168037

Role

alias

Source

TCMBank

Preferred

Name

BG01168037

Role

alias

Source

SymMap_v2

Preferred

Name

C-22711

Role

alias

Source

SymMap_v2

Preferred

Name

C-22711

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL487412

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL487412

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL487412

Role

alias

Source

SymMap_v2

Preferred

Name

CHEMBL487412

Role

alias

Source

itcmdb_public

Preferred

Name

CS-M3610

Role

alias

Source

SymMap_v2

Preferred

Name

CS-M3610

Role

alias

Source

TCMBank

Preferred

Name

EINECS 217-029-1

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 217-029-1

Role

alias

Source

SymMap_v2

Preferred

Name

EINECS 217-029-1

Role

alias

Source

TCMBank

Preferred

Name

EINECS 217-029-1

Role

alias

Source

itcmdb_public

Preferred

Name

METHYL (4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLATE

Role

alias

Source

SymMap_v2

Preferred

Name

METHYL (4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLATE

Role

alias

Source

TCMBank

Preferred

Name

MFCD00017382

Role

alias

Source

TCMBank

Preferred

Name

MFCD00017382

Role

alias

Source

SymMap_v2

Preferred

Name

MFCD00017382

Role

alias

Source

HERB_v2

Preferred

Name

MFCD00017382

Role

alias

Source

itcmdb_public

Preferred

Name

Methyl (3beta)-3-hydroxyolean-12-en-28-oate

Role

alias

Source

itcmdb_public

Preferred

Name

Methyl (3beta)-3-hydroxyolean-12-en-28-oate

Role

alias

Source

HERB_v2

Preferred

Name

Methyl oleanolate

Role

alias

Source

SymMap_v2

Preferred

Name

Methyl oleanolate

Role

alias

Source

TCMBank

Preferred

Name

MolPort-006-113-596

Role

alias

Source

SymMap_v2

Preferred

Name

MolPort-006-113-596

Role

alias

Source

TCMBank

Preferred

Name

Olean-12-en-28-oic acid, 3-hydroxy-, methyl ester, (3.beta.)-

Role

alias

Source

SymMap_v2

Preferred

Name

Olean-12-en-28-oic acid, 3-hydroxy-, methyl ester, (3beta)-

Role

alias

Source

TCMBank

Preferred

Name

Oleanolic acid methylester

Role

alias

Source

SymMap_v2

Preferred

Name

Oleanolic acid methylester

Role

alias

Source

TCMBank

Preferred

Name

Oleanolic acid, methyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL2871108

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL2871108

Role

alias

Source

SymMap_v2

Preferred

Name

VZ32754

Role

alias

Source

SymMap_v2

Preferred

Name

VZ32754

Role

alias

Source

TCMBank

Preferred

Name

ZINC3964580

Role

alias

Source

TCMBank

Preferred

Name

ZINC3964580

Role

alias

Source

SymMap_v2

Preferred

Name

methyl (4aS,6aR,6aS,6bR,8aR,10S,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-carboxylate

Role

alias

Source

SymMap_v2

Preferred

Name

methyl (4aS,6aR,6aS,6bR,8aR,10S,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-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (4aS,6aR,6aS,6bR,8aR,10S,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-carboxylate

Role

alias

Source

TCMBank

Preferred

Name

methyl (4aS,6aR,6aS,6bR,8aR,10S,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-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

oleanolic acid methyl ester

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

夏枯草XIA KU CAOCommon Selfheal(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-Methyl 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-carboxylate1724-17-03-Hydroxy-(3-beta)-olean-12-en-28-oic acid methyl ester724M170AC1L3P2PAJ-47546AK-61160AKOS016036260AN-49781Ambap1724-17-0BDBM50242287BG01168037C-22711CHEMBL487412CS-M3610EINECS 217-029-1METHYL (4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLATEMFCD00017382Methyl (3beta)-3-hydroxyolean-12-en-28-oateMolPort-006-113-596Olean-12-en-28-oic acid, 3-hydroxy-, methyl ester, (3.beta.)-Olean-12-en-28-oic acid, 3-hydroxy-, methyl ester, (3beta)-Oleanolic acid methylesterOleanolic acid, methyl esterSCHEMBL2871108VZ32754ZINC3964580methyl (4aS,6aR,6aS,6bR,8aR,10S,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-carboxylateoleanolic acid methyl ester

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN035344

Npass

NPC246708

Tcmid

14626

Sym Map

SMIT16688

Pub Chem

92900

Tcmbank

TCMBANKIN042488

Etcm Ingredient

Methyl oleanolate

Itcmdb Generated

ITX-INGREDIENT-C9ED5F086B15

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C31H50O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-24,32H,10-19H2,1-8H3/t21-,22-,23+,24-,28-,29+,30+,31-/m0/s1

Mol Wt

470.7380000000003

Mol Log P

7.32200000000001

Version

v1,v2

In Ch Ikey

BTXWOKJOAGWCSN-JBYJGCOVSA-N

Suppress

Tcm Name

夏枯草

Tcm Name2

XIA KU CAO

Mol2 Path

/TCM_database/2007_3d_all/14634.mol2

Reference

2508

Num Hdonors

Tcm Name En

Common Selfheal

Drug Likeness

0.322

Num Hacceptors

Isomeric 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)OC)C)C)(C)C)O

Canonical Smiles

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)OC)C

Herb Alias Names

1724-17-0oleanolic acid methyl estermethyl (4aS,6aR,6aS,6bR,8aR,10S,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-carboxylate(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-Methyl 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-carboxylateCHEMBL487412MFCD00017382Oleanolic acid, methyl esterEINECS 217-029-1Methyl (3beta)-3-hydroxyolean-12-en-28-oate

Molecular Weight

470.380

Molecular Weight

470.7 g/mol

Molecular Formula

C31H50O3

Molecular Formula

C31H50O3

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.958

Quantitative Estimate Of Drug Likeness（Qed）

0.322