IngredientID 30449

Pomolic acid

C30H48O4

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

Herb: 12Ingredient: 1Target: 9Links: 21

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 30449
Core Entity Id: 37031
Source Entity Count: 1
Preferred Name: Pomolic acid
Name En
Pubchem Id: 382831
Smiles Canonical: C(O[H])(=O)[C@]1([C@@](C(=C([H])C([H])([H])[C@]([H])([C@](C([H])([H])[H])([C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]3([H])O[H])C([H])([H])C3([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C2([H])[H]) [C@]45C([H])([H])[H])([H])[C@@](O[H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])C5([H])[H]
Molecular Formula: C30H48O4
Molecular Weight: 472.7100
Inchikey: ZZTYPLSBNNGEIS-OPAXANQDSA-N
Inchi: InChI=1S/C30H48O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,22+,23-,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(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
Cas Id
Ob Score: 16.8539
Mol Logp: 6.2044
Num H Donors: 3
Num H Acceptors: 3
Num Rotatable Bonds: 1
Drug Likeness: 0.3970
Polar Surface Area: 78.0000
Molecular Volume: 363.0000
Alogp: 5.0000

Names

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

Name

19alpha-hydroxy ursolic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

19alpha-hydroxy ursolic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

19alpha-hydroxyursolic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

19alpha-hydroxyursolic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Pomolic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Pomolic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Pomolic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

pomolic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

pomolic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

地榆

Role

TCM_name

Source

TCMBank

Preferred

Name

夏枯草

Role

TCM_name

Source

TCMBank

Preferred

Name

苎麻根;柿蒂

Role

TCM_name

Source

TCMBank

Preferred

Name

DI YU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Garden Burnet

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Prunella vulgaris

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Radix Boehmeriae;SHI DI

Role

TCM_name_en

Source

TCMBank

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

13849-91-7

Role

alias

Source

itcmdb_public

Preferred

Name

13849-91-7

Role

alias

Source

HERB_v2

Preferred

Name

60HAB1ZK1T

Role

alias

Source

itcmdb_public

Preferred

Name

60HAB1ZK1T

Role

alias

Source

HERB_v2

Preferred

Name

Benthamic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Benthamic acid

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:66772

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:66772

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL486986

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL486986

Role

alias

Source

itcmdb_public

Preferred

Name

Pomolic acid

Role

alias

Source

HERB_v2

Preferred

Name

Pomolic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Randialic acid A

Role

alias

Source

HERB_v2

Preferred

Name

Randialic acid A

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-60HAB1ZK1T

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-60HAB1ZK1T

Role

alias

Source

HERB_v2

Preferred

Name

Urs-12-en-28-oic acid, 3,19-dihydroxy-, (3beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

Urs-12-en-28-oic acid, 3,19-dihydroxy-, (3beta)-

Role

alias

Source

HERB_v2

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

7.止血药(25-26);5.理气药(22-22)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

hemostatic medicinal;qi-regulating medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.凉血止血药(8-9)

Role

level2_name

Source

TCMBank

Preferred

Name

1.清热泻火药(13-13)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-cooling hemostatic medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

heat-clearing and fire-purging medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

19alpha-hydroxy ursolic acid19alpha-hydroxyursolic acid地榆夏枯草苎麻根;柿蒂DI YUGarden BurnetPrunella vulgarisRadix Boehmeriae;SHI DI(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid13849-91-760HAB1ZK1TBenthamic acidCHEBI:66772CHEMBL486986Randialic acid AUNII-60HAB1ZK1TUrs-12-en-28-oic acid, 3,19-dihydroxy-, (3beta)-2.清热药(64-64)7.止血药(25-26);5.理气药(22-22)heat-clearing medicinalhemostatic medicinal;qi-regulating medicinal1.凉血止血药(8-9)1.清热泻火药(13-13)blood-cooling hemostatic medicinalheat-clearing and fire-purging medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

13849-91-7

Herb

HBIN002172HBIN040523

Npass

NPC124764NPC158059

Tcmid

17682312893182734709377923780037811402087000

Tcmsp

MOL004550

Sym Map

SMIT06451SMIT17287

Tcm Id

1552316244

Pub Chem

382831

Tcmbank

TCMBANKIN044749TCMBANKIN050610TCMBANKIN054345

Etcm Ingredient

19alpha-hydroxyursolic acidpomolic acid

Itcmdb Generated

ITX-INGREDIENT-793332220C14ITX-INGREDIENT-B2E3289CB859ITX-INGREDIENT-BAA8245BDBB7ITX-INGREDIENT-DFA15B09A6F9ITX-INGREDIENT-FFC2A12FF426

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C30H48O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,22+,23-,26+,27-,28-,29-,30+/m1/s1

Mol Wt

472.7100000000002

Smiles

C(O[H])(=O)[C@]1([C@@](C(=C([H])C([H])([H])[C@]([H])([C@](C([H])([H])[H])([C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]3([H])O[H])C([H])([H])C3([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C2([H])[H]) [C@]45C([H])([H])[H])([H])[C@@](O[H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])C5([H])[H]C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])([C@](C([H])([H])[H])(O[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])O[H]C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])([C@@](O[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])O[H]

37 Flag

C Count

Mol Log P

6.204400000000008

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

ZZTYPLSBNNGEIS-OPAXANQDSA-N

Ob Score

16.8538839816.854

Suppress

Tcm Name

地榆夏枯草苎麻根;柿蒂

Tcm Name2

DI YU

Mol2 Path

/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/夏枯草/structure/pomolic acid.mol2/TCM_database/2003_3d_all/6979.mol2/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/苎麻根/Structures/19alpha-hydroxyursolic acid.mol2

Reference

6, 600, 638, 900, 5160

Num Hdonors

Tcm Name En

Garden BurnetPrunella vulgarisRadix Boehmeriae;SHI DI

Level1 Name

2.清热药(64-64)7.止血药(25-26);5.理气药(22-22)

Level2 Name

1.凉血止血药(8-9)1.清热泻火药(13-13)

Num H Donors

Drug Likeness

0.397

Num Hacceptors

Level1 Name En

heat-clearing medicinalhemostatic medicinal;qi-regulating medicinal

Level2 Name En

blood-cooling hemostatic medicinalheat-clearing and fire-purging 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(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O

Molecule Weight

472.78

Num H Acceptors

Canonical Smiles

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1(C)O)C)C(=O)O

Herb Alias Names

Pomolic acid13849-91-7Randialic acid AUNII-60HAB1ZK1T60HAB1ZK1TUrs-12-en-28-oic acid, 3,19-dihydroxy-, (3beta)-Benthamic acid(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidCHEMBL486986CHEBI:66772

Molecular Weight

472.360

Molecular Volume

363365

Molecular Weight

473

Molecular Formula

C30H48O4

Molecular Formula

C30H48O4

Molecular Formula

C30H48O4

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.9680.978

Quantitative Estimate Of Drug Likeness（Qed）

0.397