IngredientID 21812

Hydroxysaikosaponin a

C42H70O14

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21812
Core Entity Id: 27431
Source Entity Count: 1
Preferred Name: Hydroxysaikosaponin a
Name En
Pubchem Id: 101690817
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(O[H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])O[H])[C@@]([H])(O[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[C@]([H])(O[C@]6([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@] ([H])(O[C@]7([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]7([H])O[H])[C@@]6([H])O[H]
Molecular Formula: C42H70O14
Molecular Weight: 799.0080
Inchikey: WBZUTWKOBMHGCT-QQXQGMKQSA-N
Inchi: InChI=1S/C42H70O14/c1-20-28(48)33(56-35-31(51)30(50)29(49)24(17-43)54-35)32(52)36(53-20)55-27-9-10-38(4)25(39(27,5)18-44)8-11-40(6)34(38)23(46)14-21-22-15-37(2,3)12-13-42(22,19-45)26(47)16-41(21,40)7/h14,20,22-36,43-52H,8-13,15-19H2,1-7H3/t20-,22+,23-,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34-,35+,36+,38+,39+,40-,41-,42-/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]3[C@@H](C=C5[C@]4(C[C@@H]([C@@]6([C@H]5CC(CC6)(C)C)CO)O)C)O)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp: 0.7313
Num H Donors: 10
Num H Acceptors: 14
Num Rotatable Bonds: 7
Drug Likeness: 0.1260
Polar Surface Area: 239.0000
Molecular Volume: 561.0000
Alogp: 0.0000

Names

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

Name

Hydroxysaikosaponin a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Hydroxysaikosaponin a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

hydroxy saikosaponin a

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

hydroxy saikosaponin a

Role

preferred

Source

TCMBank

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

CHEMBL3792906

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL3792906

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

Name

紫胡

Role

TCM_name

Source

TCMBank

Preferred

Name

ZI HU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Sickle-leaved Hare’s-ear

Role

TCM_name_en

Source

TCMBank

Preferred

Name

12-oleanene-3,11,16,23,28-pentol; (3beta,11alpha,16beta)-form,3-o-[beta-d-glucopyranosyl-(1→3)-beta-d-fucopyranoside]

Role

preferred

Source

HERB_v2

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

hydroxy saikosaponin a柴胡Bupleurum scorzonerifoliumRadix BupleuriCHEMBL37929061.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing紫胡ZI HUSickle-leaved Hare’s-ear12-oleanene-3,11,16,23,28-pentol; (3beta,11alpha,16beta)-form,3-o-[beta-d-glucopyranosyl-(1→3)-beta-d-fucopyranoside]

Cross References

Trusted external identifiers retained for this final record.

Cas

173559-73-4

Herb

HBIN029758HBIN000937

Tcmid

10684

Tcm Id

9352

Pub Chem

101690817

Tcmbank

TCMBANKIN027233TCMBANKIN042048

Etcm Ingredient

hydroxy saikosaponin a

Itcmdb Generated

ITX-INGREDIENT-1D6D448BFB6CITX-INGREDIENT-322FF0375C29

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

InChI=1S/C42H70O14/c1-20-28(48)33(56-35-31(51)30(50)29(49)24(17-43)54-35)32(52)36(53-20)55-27-9-10-38(4)25(39(27,5)18-44)8-11-40(6)34(38)23(46)14-21-22-15-37(2,3)12-13-42(22,19-45)26(47)16-41(21,40)7/h14,20,22-36,43-52H,8-13,15-19H2,1-7H3/t20-,22+,23-,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34-,35+,36+,38+,39+,40-,41-,42-/m1/s1

Mol Wt

799.0080000000007

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(O[H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])O[H])[C@@]([H])(O[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[C@]([H])(O[C@]6([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@] ([H])(O[C@]7([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]7([H])O[H])[C@@]6([H])O[H]

37 Flag

C Count

Mol Log P

0.7313000000000027

N Count

O Count

P Count

S Count

In Ch Ikey

WBZUTWKOBMHGCT-QQXQGMKQSA-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/hydroxy saikosaponin a.mol2

Reference

2247

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

0.126

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]3[C@@H](C=C5[C@]4(C[C@@H]([C@@]6([C@H]5CC(CC6)(C)C)CO)O)C)O)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O

Num H Acceptors

Canonical Smiles

CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(CC(C6(C5CC(CC6)(C)C)CO)O)C)O)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O

Herb Alias Names

CHEMBL3792906

Molecular Weight

798.480

Molecular Volume

561

Molecular Weight

799

Molecular Formula

C42H70O14

Molecular Formula

C42H70O14

Molecular Formula

C42H70O14

Num Rotatable Bonds

Molecular Polar Surface Area

239

Fda Maximum Daily Dose (Fdamdd)

0.903

Quantitative Estimate Of Drug Likeness（Qed）

0.126