IngredientID 9496

Acetylursolic acid

C32H50O4

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Herb: 9Ingredient: 1Target: 9Links: 18

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9496
Core Entity Id: 13723
Source Entity Count: 1
Preferred Name: Acetylursolic acid
Name En
Pubchem Id: 131887488
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])([C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(O[H])=O)C([H])([H])C3([H])[H])[C @@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H]
Molecular Formula: C32H50O4
Molecular Weight: 498.7480
Inchikey: PHFUCJXOLZAQNH-OTMOLZNZSA-N
Inchi: InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)
Isomeric Smiles: CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C(=O)O
Cas Id
Ob Score: 15.2290
Mol Logp: 7.6603
Num H Donors: 1
Num H Acceptors: 3
Num Rotatable Bonds: 2
Drug Likeness: 0.3130
Polar Surface Area: 64.0000
Molecular Volume: 377.0000
Alogp: 7.0000

Names

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

Name

3-Acetyl Ursolic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Acetylursolic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ursolic Acid Deriv.

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

3-Acetylursolic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

3-acetyl ursolic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Acetylursolic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Acetylursolic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Acetylursolic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ursolic Acid Deriv.

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ursolic acid acetate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ursolic acid acetate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ursolic acid acetate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Ursolic acid deriv.

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ursolic acid deriv.

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

acetyl ursolic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

acetyl ursolic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

ursolic acid acetate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-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-acetyloxy-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

3-(Acetyloxy)-(3beta)-Urs-12-en-28-oic acid

Role

alias

Source

HERB_v2

Preferred

Name

3-(Acetyloxy)-(3beta)-Urs-12-en-28-oic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3-(Acetyloxy)urs-12-en-28-oic acid #

Role

alias

Source

itcmdb_public

Preferred

Name

3-(Acetyloxy)urs-12-en-28-oic acid #

Role

alias

Source

HERB_v2

Preferred

Name

3-Acetylursolic Acid

Role

alias

Source

itcmdb_public

Preferred

Name

3-Acetylursolic Acid

Role

alias

Source

HERB_v2

Preferred

Name

3-o-acetylursolic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3-o-acetylursolic acid

Role

alias

Source

HERB_v2

Preferred

Name

4CN-1577

Role

alias

Source

SymMap_v2

Preferred

Name

7372-30-7

Role

alias

Source

SymMap_v2

Preferred

Name

7372-30-7

Role

alias

Source

itcmdb_public

Preferred

Name

7372-30-7

Role

alias

Source

HERB_v2

Preferred

Name

AKOS032948489

Role

alias

Source

SymMap_v2

Preferred

Name

Acetylursolic acid

Role

alias

Source

HERB_v2

Preferred

Name

Acetylursolic acid

Role

alias

Source

SymMap_v2

Preferred

Name

Acetylursolic acid

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL410525

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL410525

Role

alias

Source

HERB_v2

Preferred

Name

MEGxp0_001751

Role

alias

Source

HERB_v2

Preferred

Name

MEGxp0_001751

Role

alias

Source

itcmdb_public

Preferred

Name

MFCD09752431

Role

alias

Source

itcmdb_public

Preferred

Name

MFCD09752431

Role

alias

Source

HERB_v2

Preferred

Name

O-acetylursolic acid

Role

alias

Source

itcmdb_public

Preferred

Name

O-acetylursolic acid

Role

alias

Source

HERB_v2

Preferred

Name

PHFUCJXOLZAQNH-UHFFFAOYSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

PHFUCJXOLZAQNH-UHFFFAOYSA-N

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL22853927

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL22853927

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

SymMap_v2

Preferred

Name

Ursolic acid acetate

Role

alias

Source

HERB_v2

Preferred

Name

Ursolic acid acetate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

3-Acetyl Ursolic AcidUrsolic Acid Deriv.3-Acetylursolic AcidUrsolic acid acetateacetyl ursolic acid(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-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 acid3-(Acetyloxy)-(3beta)-Urs-12-en-28-oic acid3-(Acetyloxy)urs-12-en-28-oic acid #3-o-acetylursolic acid4CN-15777372-30-7AKOS032948489CHEMBL410525MEGxp0_001751MFCD09752431O-acetylursolic acidPHFUCJXOLZAQNH-UHFFFAOYSA-NSCHEMBL22853927Urs-12-en-28-oic acid, 3-(acetyloxy)-, (3beta)-

Cross References

Trusted external identifiers retained for this final record.

Cas

7372-30-7

Herb

HBIN007884HBIN009045HBIN014503HBIN047615HBIN047616

Npass

NPC113989NPC123625

Tcmid

2388530357334713802240060530

Tcmsp

MOL005196

Sym Map

SMIT01928SMIT06989SMIT21094SMIT21097

Tcm Id

7208

Pub Chem

13188748813356256313770546315917992250324066191646475119

Tcmbank

TCMBANKIN010605TCMBANKIN012340TCMBANKIN036614TCMBANKIN060551

Etcm Ingredient

Ursolic acid acetateacetyl ursolic acid

Itcmdb Generated

ITX-INGREDIENT-2325D0350CAAITX-INGREDIENT-248CE3350CCEITX-INGREDIENT-48DA1F99D536ITX-INGREDIENT-A3773273A916ITX-INGREDIENT-A3BA06BB7A31

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredientsOther ingredients

Alog P

In Ch I

InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1

Mol Wt

498.7480000000003

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])([C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(O[H])=O)C([H])([H])C3([H])[H])[C @@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H]CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C(=O)O

37 Flag

C Count

Mol Log P

7.660300000000008

N Count

O Count

P Count

S Count

Version

v1,v2v2

In Ch Ikey

PHFUCJXOLZAQNH-OTMOLZNZSA-NPHFUCJXOLZAQNH-UHFFFAOYSA-N

Ob Score

15.2289513715.229

Suppress

Tcm Name

锁阳

Mol2 Path

/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/锁阳/Structure/3D/acetyl ursolic acid.mol2

Num Hdonors

Tcm Name En

Cynomorium songaricum

Level1 Name

13.补虚药(60-62)

Level2 Name

2.补阳药(22-23)

Num H Donors

Drug Likeness

0.313

Num Hacceptors

Level1 Name En

tonifying and replenishing medicinal

Level2 Name En

yang-tonifying medicinal

Isomeric Smiles

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)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)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O

Molecule Weight

498.82

Num H Acceptors

Canonical Smiles

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C(=O)O

Herb Alias Names

Ursolic acid acetate7372-30-73-Acetylursolic AcidCHEMBL410525(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-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 acid3-Acetylursolic acidO-acetylursolic acidMFCD097524313-o-acetylursolic acid

Molecular Weight

498.370

Molecular Volume

377

Molecular Weight

498.7 g/mol499

Molecule Formula

C32H52O4

Molecular Formula

C32H50O4

Molecular Formula

C32H50O4

Molecular Formula

C32H50O4

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.7520.775

Quantitative Estimate Of Drug Likeness（Qed）

0.313