IngredientID 1483

Asiatic acid

C30H48O5

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Herb: 12Ingredient: 1Reference: 12Target: 12Links: 36

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 1483
Core Entity Id: 4838
Source Entity Count: 1
Preferred Name: Asiatic acid
Name En
Pubchem Id: 119034
Smiles Canonical: CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)O
Molecular Formula: C30H48O5
Molecular Weight: 488.7090
Inchikey: JXSVIVRDWWRQRT-UYDOISQJSA-N
Inchi: InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
Isomeric Smiles: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
Cas Id: 464-92-6
Ob Score: 41.3828
Mol Logp: 5.0327
Num H Donors: 4
Num H Acceptors: 4
Num Rotatable Bonds: 2
Drug Likeness: 0.4090
Polar Surface Area: 98.0000
Molecular Volume: 368.0000
Alogp: 4.0000

Names

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

Name

2alpha,23-dihydroxyursolic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

2alpha-23-dihydroxy-ursolic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Asiatic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Asiatic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Asiatic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Asiatic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

asiatic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

石榴皮

Role

TCM_name

Source

TCMBank

Preferred

Name

积雪草

Role

TCM_name

Source

TCMBank

Preferred

Name

JI XUE CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Asiatic Pennywort

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Punica granatum

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-methylol-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

(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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

464-92-6

Role

alias

Source

TCMBank

Preferred

Name

464-92-6

Role

alias

Source

itcmdb_public

Preferred

Name

464-92-6

Role

alias

Source

HERB_v2

Preferred

Name

9PA5A687X5

Role

alias

Source

HERB_v2

Preferred

Name

9PA5A687X5

Role

alias

Source

itcmdb_public

Preferred

Name

Ambotz464-92-6

Role

alias

Source

TCMBank

Preferred

Name

Asiatic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Asiatic acid

Role

alias

Source

HERB_v2

Preferred

Name

C08617

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:2873

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:2873

Role

alias

Source

HERB_v2

Preferred

Name

Dammarolic acid

Role

alias

Source

HERB_v2

Preferred

Name

Dammarolic acid

Role

alias

Source

itcmdb_public

Preferred

Name

HSDB 7662

Role

alias

Source

HERB_v2

Preferred

Name

HSDB 7662

Role

alias

Source

itcmdb_public

Preferred

Name

MFCD00238541

Role

alias

Source

itcmdb_public

Preferred

Name

MFCD00238541

Role

alias

Source

HERB_v2

Preferred

Name

NSC 166063

Role

alias

Source

TCMBank

Preferred

Name

NSC 166063

Role

alias

Source

HERB_v2

Preferred

Name

NSC-166063

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-9PA5A687X5

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-9PA5A687X5

Role

alias

Source

HERB_v2

Preferred

Name

Urs-12en-28-oic acid, 2,3,23-trihydroxy-, (2alpha, 3beta, 4alpha)-

Role

alias

Source

TCMBank

Preferred

Name

asiaticacid

Role

alias

Source

TCMBank

Preferred

Name

14.收涩药(17-17)

Role

level1_name

Source

TCMBank

Preferred

Name

astringent medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.歛肺涩肠(8-8)

Role

level2_name

Source

TCMBank

Preferred

Name

lung-intestine astringent medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

2alpha,23-dihydroxyursolic acid2alpha-23-dihydroxy-ursolic acid石榴皮积雪草JI XUE CAOAsiatic PennywortPunica granatum(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-methylol-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,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid464-92-69PA5A687X5Ambotz464-92-6C08617CHEBI:2873Dammarolic acidHSDB 7662MFCD00238541NSC 166063NSC-166063UNII-9PA5A687X5Urs-12en-28-oic acid, 2,3,23-trihydroxy-, (2alpha, 3beta, 4alpha)-asiaticacid14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

464-92-6

Hit

C0928

Herb

HBIN003944HBIN005158HBIN005159HBIN005174HBIN005175HBIN005213HBIN015355HBIN017057HBIN017058

Npass

NPC263548

Tcmid

185324347306323705439127415804209442130424284269642808

Tcmsp

MOL006861MOL007253MOL008753

Sym Map

SMIT00254SMIT02625SMIT02629SMIT09984

Tcm Id

1368913690165296583

Pub Chem

119034

Tcmbank

TCMBANKIN036818TCMBANKIN052899TCMBANKIN060536

Drug Bank

DB14054

Etcm Ingredient

asiatic acid

Itcmdb Generated

ITX-INGREDIENT-212B95FD5F73ITX-INGREDIENT-2DEA2A84C465

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1

Mol Wt

488.7090000000002

Smiles

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)O[C@]1([H])(O[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])O[H])(C([H])([H])[H])[C@@]1([H])O[H]

37 Flag

C Count

Mol Log P

5.032700000000005

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

JXSVIVRDWWRQRT-UYDOISQJSA-N

Ob Score

41.38281241.3828121941.382812;16.71321541.383

Suppress

Tcm Name

石榴皮积雪草

Tcm Name2

JI XUE CAO

Mol2 Path

/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/石榴皮/structure/3D/Asiatic acid.mol2/TCM_database/2007_3d_all/01853.mol2

Reference

2, 5430, 5508

Num Hdonors

Tcm Name En

Asiatic PennywortPunica granatum

Level1 Name

14.收涩药(17-17)

Level2 Name

2.歛肺涩肠(8-8)

Num H Donors

Drug Likeness

0.409

Num Hacceptors

Level1 Name En

astringent medicinal

Level2 Name En

lung-intestine astringent medicinal

Isomeric Smiles

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O

Molecule Weight

488.78

Num H Acceptors

Canonical Smiles

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)O

Molecular Weight

488.350

Molecular Volume

368

Molecular Weight

488.7489

Molecule Formula

C30H48O5

Molecular Formula

C30H48O5

Molecular Formula

C30H48O5

Molecular Formula

C30H48O5

Num Rotatable Bonds

Link Ingredient Id

254.0

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.310

Quantitative Estimate Of Drug Likeness（Qed）

0.409