IngredientID 4800

3''-o-acetylsaikosaponin a

C44H70O14

Relationship Network

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 4800
Core Entity Id: 8527
Source Entity Count: 1
Preferred Name: 3''-o-acetylsaikosaponin a
Name En
Pubchem Id: 21637631
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])=C([H])[C@]2([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]3(C([H])([H])O2)[C@@]([H])(O[H])C4([H])[H])[ C@@]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]6([H])[C@@](C([H])([H])O[H])(C([H])([H])[H])[C@@]1([H])O[C@]([H])(O[C@]7([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]([H])(O [C@]8([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(OC(C([H])([H])[H])=O)[C@]8([H])O[H])[C@@]7([H])O[H]
Molecular Formula: C44H70O14
Molecular Weight: 823.0300
Inchikey: HAUJZZHHHIUYEJ-DHJDODSISA-N
Inchi: InChI=1S/C44H70O14/c1-22-30(49)34(58-37-33(52)35(55-23(2)47)31(50)24(19-45)56-37)32(51)36(54-22)57-29-11-12-39(5)25(40(29,6)20-46)9-13-41(7)26(39)10-14-44-27-17-38(3,4)15-16-43(27,21-53-44)28(48)18-42(41,44)8/h10,14,22,24-37,45-46,48-52H,9,11-13,15-21H2,1-8H3/t22-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,39+,40+,41-,42+,43-,44+/m1/s1
Isomeric Smiles: C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)OC(=O)C)O)O
Cas Id
Ob Score
Mol Logp: 2.3477
Num H Donors: 7
Num H Acceptors: 14
Num Rotatable Bonds: 7
Drug Likeness: 0.1120
Polar Surface Area: 214.0000
Molecular Volume: 576.0000
Alogp: 1.0000

Names

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

Name

3''-o-acetylsaikosaponin a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3''-o-acetylsaikosaponin a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3'-O-acetyl saikosaponin a

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3'-O-acetyl saikosaponin a

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

柴胡

Role

TCM_name

Source

TCMBank

Preferred

Name

Bupleurum scorzonerifolium

Role

TCM_name2

Source

TCMBank

Preferred

Name

Radix Bupleuri

Role

TCM_name_en

Source

TCMBank

Preferred

Name

CHEMBL3613722

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL3613722

Role

alias

Source

HERB_v2

Preferred

Name

1.解表药(28-28)

Role

level1_name

Source

TCMBank

Preferred

Name

exterior-releasing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.发散风热药(12-12)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-heat dispersing

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

3'-O-acetyl saikosaponin a柴胡Bupleurum scorzonerifoliumRadix BupleuriCHEMBL36137221.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN009038

Npass

NPC290608

Tcmid

498

Pub Chem

21637631

Tcmbank

TCMBANKIN011579TCMBANKIN060248TCMBANKIN043117

Etcm Ingredient

3'-O-acetyl saikosaponin a

Itcmdb Generated

ITX-INGREDIENT-251988EC27BAITX-INGREDIENT-ED35223F3739

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

InChI=1S/C44H70O14/c1-22-30(49)34(58-37-33(52)35(55-23(2)47)31(50)24(19-45)56-37)32(51)36(54-22)57-29-11-12-39(5)25(40(29,6)20-46)9-13-41(7)26(39)10-14-44-27-17-38(3,4)15-16-43(27,21-53-44)28(48)18-42(41,44)8/h10,14,22,24-37,45-46,48-52H,9,11-13,15-21H2,1-8H3/t22-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,39+,40+,41-,42+,43-,44+/m1/s1

Mol Wt

823.0300000000007

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])=C([H])[C@]2([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]3(C([H])([H])O2)[C@@]([H])(O[H])C4([H])[H])[ C@@]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]6([H])[C@@](C([H])([H])O[H])(C([H])([H])[H])[C@@]1([H])O[C@]([H])(O[C@]7([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]([H])(O [C@]8([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(OC(C([H])([H])[H])=O)[C@]8([H])O[H])[C@@]7([H])O[H]

37 Flag

C Count

Mol Log P

2.347700000000003

N Count

O Count

P Count

S Count

In Ch Ikey

HAUJZZHHHIUYEJ-DHJDODSISA-N

Tcm Name

柴胡

Tcm Name2

Bupleurum scorzonerifolium

Mol2 Path

/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/柴胡/Structure/Bupleurum scorzonerifolium/3'-O-acetyl saikosaponin a.mol2

Reference

660

Num Hdonors

Tcm Name En

Radix Bupleuri

Level1 Name

1.解表药(28-28)

Level2 Name

2.发散风热药(12-12)

Num H Donors

Drug Likeness

0.112

Num Hacceptors

Level1 Name En

exterior-releasing medicinal

Level2 Name En

wind-heat dispersing

Isomeric Smiles

C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)OC(=O)C)O)O

Num H Acceptors

Canonical Smiles

CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)OC(=O)C)O)O

Herb Alias Names

CHEMBL3613722

Molecular Weight

822.480

Molecular Volume

576

Molecular Weight

823

Molecular Formula

C44H70O14

Molecular Formula

C44H70O14

Molecular Formula

C44H70O14

Num Rotatable Bonds

Molecular Polar Surface Area

214

Fda Maximum Daily Dose (Fdamdd)

0.737

Quantitative Estimate Of Drug Likeness（Qed）

0.112