IngredientID 28449

Oleanonic acid

C30H46O3

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Herb: 7Ingredient: 1Target: 8Links: 15

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 28449
Core Entity Id: 34807
Source Entity Count: 1
Preferred Name: Oleanonic acid
Name En
Pubchem Id: 12313704
Smiles Canonical: [C@@]12(C(O[H])=O)[C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H])C(=C([H])C([H])([H])[C@]([H])([C@]3(C([H])([H])[H])[C@]([H])(C(C([H])([H])[H])(C([H])([H])[H])C(=O)C([H]) ([H])C3([H])[H])C([H])([H])C4([H])[H])[C@@]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C2([H])[H]
Molecular Formula: C30H46O3
Molecular Weight: 454.6950
Inchikey: FMIMFCRXYXVFTA-FUAOEXFOSA-N
Inchi: InChI=1S/C30H46O3/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/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,27-,28+,29+,30-/m0/s1
Isomeric Smiles: C[C@]12CCC(=O)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
Cas Id: 17990-42-0
Ob Score: 21.5506
Mol Logp: 7.4418
Num H Donors: 1
Num H Acceptors: 2
Num Rotatable Bonds: 1
Drug Likeness: 0.4190
Polar Surface Area: 54.0000
Molecular Volume: 353.0000
Alogp: 7.0000

Names

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

Name

Oleanonic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Oleanonic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Oleanonic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Oleanonic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Oleanonic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

路路通

Role

TCM_name

Source

TCMBank

Preferred

Name

Liquidambar formosana

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

17990-42-0

Role

alias

Source

itcmdb_public

Preferred

Name

17990-42-0

Role

alias

Source

HERB_v2

Preferred

Name

3-OXOOLEANOLIC ACID

Role

alias

Source

HERB_v2

Preferred

Name

3-OXOOLEANOLIC ACID

Role

alias

Source

itcmdb_public

Preferred

Name

3-Oxoolean-12-en-28-oic Acid

Role

alias

Source

itcmdb_public

Preferred

Name

3-oxo-olean-12-en-28-oic acid

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL470029

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL470029

Role

alias

Source

HERB_v2

Preferred

Name

Olean-12-en-28-oic acid, 3-oxo-

Role

alias

Source

HERB_v2

Preferred

Name

Olean-12-en-28-oic acid, 3-oxo-

Role

alias

Source

itcmdb_public

Preferred

Name

oleanonicacid

Role

alias

Source

HERB_v2

Preferred

Name

oleanonicacid

Role

alias

Source

itcmdb_public

Preferred

Name

15.祛风湿药(23-26)

Role

level1_name

Source

TCMBank

Preferred

Name

wind-dampness dispelling medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.祛风湿散寒药(13-13)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-dampness dispelling and cold dispersing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

路路通Liquidambar formosana(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid17990-42-03-OXOOLEANOLIC ACID3-Oxoolean-12-en-28-oic Acid3-oxo-olean-12-en-28-oic acidCHEMBL470029Olean-12-en-28-oic acid, 3-oxo-oleanonicacid15.祛风湿药(23-26)wind-dampness dispelling medicinal1.祛风湿散寒药(13-13)wind-dampness dispelling and cold dispersing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

17990-42-0

Herb

HBIN038023

Npass

NPC267691

Tcmid

23692

Tcmsp

MOL003776MOL010808

Sym Map

SMIT00543

Pub Chem

12313704

Tcmbank

TCMBANKIN014968

Etcm Ingredient

Oleanonic acid

Itcmdb Generated

ITX-INGREDIENT-22374ABED170ITX-INGREDIENT-8D5AB52D21E3

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C30H46O3/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/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,27-,28+,29+,30-/m0/s1

Mol Wt

454.6950000000003

Cas Id

17990-42-0

Smiles

[C@@]12(C(O[H])=O)[C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H])C(=C([H])C([H])([H])[C@]([H])([C@]3(C([H])([H])[H])[C@]([H])(C(C([H])([H])[H])(C([H])([H])[H])C(=O)C([H]) ([H])C3([H])[H])C([H])([H])C4([H])[H])[C@@]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C2([H])[H]

37 Flag

C Count

Mol Log P

7.441800000000008

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

FMIMFCRXYXVFTA-FUAOEXFOSA-N

Ob Score

21.5506314621.551

Suppress

Tcm Name

路路通

Mol2 Path

/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/路路通/Structure/Oleanonic acid.mol2

Num Hdonors

Tcm Name En

Liquidambar formosana

Level1 Name

15.祛风湿药(23-26)

Level2 Name

1.祛风湿散寒药(13-13)

Num H Donors

Drug Likeness

0.419

Num Hacceptors

Level1 Name En

wind-dampness dispelling medicinal

Level2 Name En

wind-dampness dispelling and cold dispersing medicinal

Isomeric Smiles

C[C@]12CCC(=O)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

Molecule Weight

454.76

Num H Acceptors

Canonical Smiles

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

Herb Alias Names

17990-42-03-oxo-olean-12-en-28-oic acidOlean-12-en-28-oic acid, 3-oxo-3-OXOOLEANOLIC ACIDCHEMBL470029(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid3-Oxoolean-12-en-28-oic Acidoleanonicacid3-Oxooleanolicacid

Molecular Weight

454.340

Molecular Volume

353

Molecular Weight

455

Molecule Formula

C30H46O3

Molecular Formula

C30H46O3

Molecular Formula

C30H46O3

Molecular Formula

C30H46O3

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.824

Quantitative Estimate Of Drug Likeness（Qed）

0.419