IngredientID 19593

Ga97

C20H26O6-2

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: 1Ingredient: 1Target: 12Links: 13

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19593
Core Entity Id: 24960
Source Entity Count: 1
Preferred Name: Ga97
Name En
Pubchem Id: 25203277
Smiles Canonical: [C@@]1([H])(O[H])C([H])([H])[C@@](C([H])([H])[H])([C@@]2([H])[C@]3(C([H])([H])[C@](O[H])(C(=C([H])[H])C3([H])[H])C([H])([H])C2([H])[H])[C@@]4([H])C(O[H])=O)[C@@]4([H])[C@@](C(O[H])=O)(C([H])([H])[H])C 1([H])[H]
Molecular Formula: C20H26O6-2
Molecular Weight: 362.4220
Inchikey: DBFXNHHIIKEXPP-JOJUGDBLSA-L
Inchi: InChI=1S/C20H28O6/c1-10-6-19-9-20(10,26)5-4-12(19)17(2)7-11(21)8-18(3,16(24)25)14(17)13(19)15(22)23/h11-14,21,26H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/p-2/t11-,12-,13+,14-,17-,18+,19-,20-/m0/s1
Isomeric Smiles: C[C@@]12C[C@@H](C[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)[O-])(C)C(=O)[O-])O
Cas Id
Ob Score: 10.1160
Mol Logp: -0.6230
Num H Donors: 2
Num H Acceptors: 6
Num Rotatable Bonds: 2
Drug Likeness: 0.6320
Polar Surface Area: 115.0000
Molecular Volume: 245.0000
Alogp: 1.0000

Names

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

Name

Ga97

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

GA97

Role

preferred

Source

TCMBank

Preferred

Yes

Name

GA97

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Ga97

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ga97

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ga97

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

桃仁

Role

TCM_name

Source

TCMBank

Preferred

Name

Prunus persica

Role

TCM_name2

Source

TCMBank

Preferred

Name

TAO REN

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S,2S,3S,4R,6S,8S,9S,12S)-6,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate

Role

alias

Source

HERB_v2

Preferred

Name

(1S,2S,3S,4R,6S,8S,9S,12S)-6,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:175681

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:175681

Role

alias

Source

HERB_v2

Preferred

Name

gibberellin A97

Role

alias

Source

itcmdb_public

Preferred

Name

gibberellin A97

Role

alias

Source

HERB_v2

Preferred

Name

8.活血化瘀药(33-33)

Role

level1_name

Source

TCMBank

Preferred

Name

blood-activating and stasis-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.活血调经药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-activating menstruationregulating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

桃仁Prunus persicaTAO REN(1S,2S,3S,4R,6S,8S,9S,12S)-6,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylateCHEBI:175681gibberellin A978.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN026973

Tcmsp

MOL001363

Sym Map

SMIT03801

Pub Chem

2520327774428114

Tcmbank

TCMBANKIN043953

Etcm Ingredient

GA97

Itcmdb Generated

ITX-INGREDIENT-91C79A1E60BB

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C20H28O6/c1-10-6-19-9-20(10,26)5-4-12(19)17(2)7-11(21)8-18(3,16(24)25)14(17)13(19)15(22)23/h11-14,21,26H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/p-2/t11-,12-,13+,14-,17-,18+,19-,20-/m0/s1

Mol Wt

362.4220000000001

Smiles

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

37 Flag

C Count

Mol Log P

-0.6229999999999984

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

DBFXNHHIIKEXPP-JOJUGDBLSA-L

Ob Score

10.11610.11602710.11602747

Suppress

Tcm Name

桃仁

Tcm Name2

Prunus persica

Mol2 Path

/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/桃仁/Prunus persica/3D/GA97.mol2

Num Hdonors

Tcm Name En

TAO REN

Level1 Name

8.活血化瘀药(33-33)

Level2 Name

2.活血调经药(11-11)

Num H Donors

Drug Likeness

0.632

Num Hacceptors

Level1 Name En

blood-activating and stasis-resolving medicinal

Level2 Name En

blood-activating menstruationregulating medicinal

Isomeric Smiles

C[C@@]12C[C@@H](C[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)[O-])(C)C(=O)[O-])O

Molecule Weight

364.48

Num H Acceptors

Canonical Smiles

CC12CC(CC(C1C(C34C2CCC(C3)(C(=C)C4)O)C(=O)[O-])(C)C(=O)[O-])O

Herb Alias Names

gibberellin A97CHEBI:175681(1S,2S,3S,4R,6S,8S,9S,12S)-6,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate

Molecular Weight

362.170

Molecular Volume

245

Molecular Weight

364

Molecular Formula

C20H26O6-2

Molecular Formula

C20H28O6

Molecular Formula

C20H26O6-2

Num Rotatable Bonds

Molecular Polar Surface Area

115

Fda Maximum Daily Dose (Fdamdd)

0.305

Quantitative Estimate Of Drug Likeness（Qed）

0.558