IngredientID 12582

Ursolic acid

C30H47O3-

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Experiment: 5Herb: 12Ingredient: 1Reference: 7Target: 12Links: 36

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12582
Core Entity Id: 17155
Source Entity Count: 1
Preferred Name: Ursolic acid
Name En
Pubchem Id: 139292119
Smiles Canonical: C([H])([H])([H])[C@@]1([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(C(=C([H])C([H])([H])[C@]2([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H]) (O[H])C4(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5(C(O[H])=O)C([H])([H])C1([H])[H]
Molecular Formula: C30H47O3-
Molecular Weight: 455.7030
Inchikey: WCGUUGGRBIKTOS-GPOJBZKASA-M
Inchi: InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/p-1/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
Isomeric Smiles: C[C@@H]1CCC2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(C5(C)C)O)C)C)C2[C@H]1C)C)C(=O)O
Cas Id: 989-30-0
Ob Score: 11.9418
Mol Logp: 5.7548
Num H Donors: 1
Num H Acceptors: 2
Num Rotatable Bonds: 1
Drug Likeness: 0.4140
Polar Surface Area: 58.0000
Molecular Volume: 354.0000
Alogp: 6.0000

Names

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

Name

3-Epiursolic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

3-Hydroxy-12-Ursen-28-Oic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Beta-Ursolic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Uosolic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

3-Epiursolic Acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3-Epiursolic Acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3-Epiursolic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

3-Hydroxy-12-Ursen-28-Oic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

3-Hydroxy-12-ursen-28-oic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3-epiursolic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3-epiursolic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3-hydroxy-12-ursen-28-oic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3-hydroxy-12-ursen-28-oic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Beta-Ursolic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Beta-ursolic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Beta-ursolic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Uosolic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Uosolic Acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Ursolic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ursolic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ursolic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

beta-ursolic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

ursolic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

ursolic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

紫苏

Role

TCM_name

Source

TCMBank

Preferred

Name

马鞭草

Role

TCM_name

Source

TCMBank

Preferred

Name

Perilla frutescens

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Verbena officinalis

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-Ursolic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-Ursolic acid

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

(3beta)-3-Hydroxyurs-12-en-28-oic acid

Role

alias

Source

HERB_v2

Preferred

Name

(3beta)-3-Hydroxyurs-12-en-28-oic acid

Role

alias

Source

TCMBank

Preferred

Name

(3beta)-3-Hydroxyurs-12-en-28-oic acid

Role

alias

Source

itcmdb_public

Preferred

Name

209545-05-1

Role

alias

Source

TCMBank

Preferred

Name

3-Epiursolicacid

Role

alias

Source

HERB_v2

Preferred

Name

3-epi-ursolic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3alpha-Hydroxyurs-12-en-28-oic Acid

Role

alias

Source

itcmdb_public

Preferred

Name

3alpha-Hydroxyurs-12-en-28-oic Acid

Role

alias

Source

HERB_v2

Preferred

Name

3beta-Hydroxy-12-ursen-28-ic acid

Role

alias

Source

HERB_v2

Preferred

Name

3beta-Hydroxy-12-ursen-28-ic acid

Role

alias

Source

TCMBank

Preferred

Name

3beta-Hydroxy-12-ursen-28-ic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3beta-Hydroxyurs-12-en-28-oic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3beta-Hydroxyurs-12-en-28-oic acid

Role

alias

Source

TCMBank

Preferred

Name

3beta-Hydroxyurs-12-en-28-oic acid

Role

alias

Source

HERB_v2

Preferred

Name

77-52-1

Role

alias

Source

HERB_v2

Preferred

Name

77-52-1

Role

alias

Source

itcmdb_public

Preferred

Name

77-52-1

Role

alias

Source

TCMBank

Preferred

Name

89797_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

989-30-0

Role

alias

Source

itcmdb_public

Preferred

Name

989-30-0

Role

alias

Source

HERB_v2

Preferred

Name

AC-8029

Role

alias

Source

TCMBank

Preferred

Name

AI3-03109

Role

alias

Source

TCMBank

Preferred

Name

AIDS-039057

Role

alias

Source

TCMBank

Preferred

Name

AKOS015965499

Role

alias

Source

TCMBank

Preferred

Name

AKOS022168209

Role

alias

Source

TCMBank

Preferred

Name

AS-13246

Role

alias

Source

TCMBank

Preferred

Name

BC216337

Role

alias

Source

TCMBank

Preferred

Name

BDBM50346612

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50346612

Role

alias

Source

HERB_v2

Preferred

Name

BPBio1_000020

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_000018

Role

alias

Source

TCMBank

Preferred

Name

C08988

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 7123

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:9908

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL491715

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL491715

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 201-034-0

Role

alias

Source

TCMBank

Preferred

Name

H719

Role

alias

Source

TCMBank

Preferred

Name

HY-N4289

Role

alias

Source

HERB_v2

Preferred

Name

HY-N4289

Role

alias

Source

itcmdb_public

Preferred

Name

MLS000728569

Role

alias

Source

TCMBank

Preferred

Name

Malol

Role

alias

Source

HERB_v2

Preferred

Name

Malol

Role

alias

Source

itcmdb_public

Preferred

Name

Malol

Role

alias

Source

TCMBank

Preferred

Name

Micromerol

Role

alias

Source

HERB_v2

Preferred

Name

Micromerol

Role

alias

Source

itcmdb_public

Preferred

Name

MolPort-016-633-342

Role

alias

Source

TCMBank

Preferred

Name

NSC 167406

Role

alias

Source

TCMBank

Preferred

Name

NSC4060

Role

alias

Source

TCMBank

Preferred

Name

Prestwick3_000089

Role

alias

Source

TCMBank

Preferred

Name

Prunol

Role

alias

Source

HERB_v2

Preferred

Name

Prunol

Role

alias

Source

TCMBank

Preferred

Name

Prunol

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL1699371

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL19714770

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL19714770

Role

alias

Source

itcmdb_public

Preferred

Name

SMR000445681

Role

alias

Source

TCMBank

Preferred

Name

ST056289

Role

alias

Source

TCMBank

Preferred

Name

TOS-BB-0966

Role

alias

Source

TCMBank

Preferred

Name

U6753_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

Urs-12-en-28-oic acid, 3-hydroxy-, (3beta)-

Role

alias

Source

TCMBank

Preferred

Name

Urs-12-en-28-oic acid, 3beta-hydroxy- (8CI)

Role

alias

Source

TCMBank

Preferred

Name

Ursolic acid (Malol)

Role

alias

Source

TCMBank

Preferred

Name

Urson

Role

alias

Source

HERB_v2

Preferred

Name

Urson

Role

alias

Source

itcmdb_public

Preferred

Name

Urson

Role

alias

Source

TCMBank

Preferred

Name

s2370

Role

alias

Source

TCMBank

Preferred

Name

ursolate

Role

alias

Source

itcmdb_public

Preferred

Name

ursolate

Role

alias

Source

HERB_v2

Preferred

Name

ursolicacid

Role

alias

Source

TCMBank

Preferred

Name

1.解表药(28-28)

Role

level1_name

Source

TCMBank

Preferred

Name

22.截虐药(1-4)

Role

level1_name

Source

TCMBank

Preferred

Name

anti-malaria medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

exterior-releasing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.发散风寒药(16-16)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-cold-dispersing

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

3-Epiursolic Acid3-Hydroxy-12-Ursen-28-Oic AcidBeta-Ursolic AcidUosolic Acid紫苏马鞭草Perilla frutescensVerbena officinalis(+)-Ursolic acid(1S,2R,4R,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-1H-picene-4-carboxylic acid(1S,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid(3beta)-3-Hydroxyurs-12-en-28-oic acid209545-05-13-Epiursolicacid3-epi-ursolic acid3alpha-Hydroxyurs-12-en-28-oic Acid3beta-Hydroxy-12-ursen-28-ic acid3beta-Hydroxyurs-12-en-28-oic acid77-52-189797_FLUKA989-30-0AC-8029AI3-03109AIDS-039057AKOS015965499AKOS022168209AS-13246BC216337BDBM50346612BPBio1_000020BSPBio_000018C08988CCRIS 7123CHEBI:9908CHEMBL491715EINECS 201-034-0H719HY-N4289MLS000728569MalolMicromerolMolPort-016-633-342NSC 167406NSC4060Prestwick3_000089PrunolSCHEMBL1699371SCHEMBL19714770SMR000445681ST056289TOS-BB-0966U6753_SIGMAUrs-12-en-28-oic acid, 3-hydroxy-, (3beta)-Urs-12-en-28-oic acid, 3beta-hydroxy- (8CI)Ursolic acid (Malol)Ursons2370ursolateursolicacid1.解表药(28-28)22.截虐药(1-4)anti-malaria medicinalexterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing

Cross References

Trusted external identifiers retained for this final record.

Cas

77-52-1989-30-0

Hit

C0476

Herb

HBIN008269HBIN008504HBIN008614HBIN018348HBIN047555HBIN047612HBIN047613

Npass

NPC51700NPC68160

Tcmid

222542304323258334753492636843

Tcmsp

MOL000511MOL008498MOL008760MOL012360

Sym Map

SMIT00055SMIT00365SMIT09988SMIT13123SMIT18321SMIT18598SMIT27365

Tcm Id

11656116571165811659117131171412132136771367813679137111418614187141881418915295160531611517146171701717117398173991884518846192372129421295212962129721298212992130021301213022130321304213052130625027250282502925030251

Pub Chem

1392921196494571631757163177

Tcmbank

TCMBANKIN000854TCMBANKIN020071TCMBANKIN023279TCMBANKIN036829TCMBANKIN047135TCMBANKIN060545

Drug Bank

DB15588

Etcm Ingredient

3-Epiursolic Acid3-Hydroxy-12-ursen-28-oic acidursolic acid

Itcmdb Generated

ITX-INGREDIENT-254FAA53AE18ITX-INGREDIENT-34688589D5A4ITX-INGREDIENT-444CAD2C325CITX-INGREDIENT-8C21090B53C1ITX-INGREDIENT-F165493C5B43

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients,Other ingredients,QC ingredientsOther ingredients

Alog P

In Ch I

InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/p-1/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23-,24+,27+,28-,29-,30+/m1/s1InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23?,24?,27+,28-,29-,30?/m1/s1

Mol Wt

455.7030000000002456.7110000000002

Cas Id

989-30-0

Smiles

C([H])([H])([H])[C@@]1([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(C(=C([H])C([H])([H])[C@]2([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H]) (O[H])C4(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5(C(O[H])=O)C([H])([H])C1([H])[H]CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)OCC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)[O-][C@@]1([H])(C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])[C@@](C([H])([H])[H])([C@]([H])(C([H])([H])C([H])=C([C@]([H])([C@](C([H])([H])[H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]3(C(O[ H])=O)C([H])([H])C4([H])[H])[C@@]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H])O[H]

37 Flag

C Count

Mol Log P

5.7548000000000077.089500000000008

N Count

O Count

P Count

S Count

Version

v1,v2v2

In Ch Ikey

WCGUUGGRBIKTOS-GPOJBZKASA-MWCGUUGGRBIKTOS-GPOJBZKASA-NWCGUUGGRBIKTOS-MUVOVJNASA-NWCGUUGGRBIKTOS-XHINXETDSA-N

Ob Score

11.9418056811.941806; 17.51741411.94216.77490216.7749023216.77517.51717.51741417.51741424

Suppress

Tcm Name

紫苏马鞭草

Mol2 Path

/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/紫苏/structure/ursolic acid.mol2/TCM_database/22.截虐药(1-4)/马鞭草/structure/3-Epiursolic Acid.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/五灵脂/Structure/ursolic acid.mol2

Num Hdonors

Tcm Name En

Perilla frutescensVerbena officinalis

Level1 Name

1.解表药(28-28)22.截虐药(1-4)

Level2 Name

1.发散风寒药(16-16)

Num H Donors

Drug Likeness

0.4140.512

Num Hacceptors

Level1 Name En

anti-malaria medicinalexterior-releasing medicinal

Level2 Name En

wind-cold-dispersing

Isomeric Smiles

C[C@@H]1CCC2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(C5(C)C)O)C)C)C2[C@H]1C)C)C(=O)OC[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)OC[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)[O-]C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O

Molecule Weight

456.78

Num H Acceptors

Canonical Smiles

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)OCC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)[O-]

Herb Alias Names

989-30-03-Epiursolicacid3-epi-ursolic acidCHEMBL491715(1S,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid3alpha-Hydroxyurs-12-en-28-oic AcidSCHEMBL19714770HY-N4289BDBM50346612

Molecular Weight

456.360

Molecular Volume

354356

Molecular Weight

456.7456.7 g/mol457

Molecule Formula

C30H48O3|C30H48O3

Molecular Formula

C30H48O3

Molecular Formula

C30H48O3

Molecular Formula

C30H47O3-C30H48O3

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.8990.9130.962

Quantitative Estimate Of Drug Likeness（Qed）

0.414