IngredientID 32339

Saikosaponin q

C54H88O23

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 32339
Core Entity Id: 39137
Source Entity Count: 1
Preferred Name: Saikosaponin q
Name En
Pubchem Id: 100962151
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])=C([H])C(=C(C([H])([H])[C@](C([H])([H])O[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@@]34 C([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])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@]([H])(O[H])[C@@]([H])(O[H])[C@]6([H])O[C@]([H])(O[C@@]8([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H]
Molecular Formula: C54H88O23
Molecular Weight: 1105.2750
Inchikey: NJJRSPDXBSUTSE-IBSLACBJSA-N
Inchi: InChI=1S/C54H88O23/c1-49(2)14-15-54(22-58)24(16-49)23-8-9-30-51(5)12-11-32(50(3,4)29(51)10-13-52(30,6)53(23,7)17-31(54)59)75-48-44(77-46-42(69)38(65)34(61)26(19-56)72-46)40(67)36(63)28(74-48)21-70-47-43(39(66)35(62)27(20-57)73-47)76-45-41(68)37(64)33(60)25(18-55)71-45/h8-9,25-48,55-69H,10-22H2,1-7H3/t25-,26-,27-,28-,29+,30-,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47-,48+,51+,52-,53-,54-/m1/s1
Isomeric Smiles: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5([C@H](C[C@]43C)O)CO)(C)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
Cas Id
Ob Score
Mol Logp: -2.6710
Num H Donors: 15
Num H Acceptors: 23
Num Rotatable Bonds: 13
Drug Likeness: 0.0840
Polar Surface Area: 318.0000
Molecular Volume: 647.0000
Alogp: -2.0000

Names

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

Name

Saikosaponin Q

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Saikosaponin q

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Saikosaponin q

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

saikosaponin q

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

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.

柴胡Bupleurum scorzonerifoliumRadix Bupleuri1.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

HBIN042814

Tcmid

19141

Pub Chem

100962151

Tcmbank

TCMBANKIN039202

Etcm Ingredient

Saikosaponin Q

Itcmdb Generated

ITX-INGREDIENT-CCC58CBDFA7B

Attributes

Merged source attributes and domain-specific metadata.

Alog P

-2

In Ch I

InChI=1S/C54H88O23/c1-49(2)14-15-54(22-58)24(16-49)23-8-9-30-51(5)12-11-32(50(3,4)29(51)10-13-52(30,6)53(23,7)17-31(54)59)75-48-44(77-46-42(69)38(65)34(61)26(19-56)72-46)40(67)36(63)28(74-48)21-70-47-43(39(66)35(62)27(20-57)73-47)76-45-41(68)37(64)33(60)25(18-55)71-45/h8-9,25-48,55-69H,10-22H2,1-7H3/t25-,26-,27-,28-,29+,30-,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47-,48+,51+,52-,53-,54-/m1/s1

Mol Wt

1105.275000000001

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])=C([H])C(=C(C([H])([H])[C@](C([H])([H])O[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@@]34 C([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])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@]([H])(O[H])[C@@]([H])(O[H])[C@]6([H])O[C@]([H])(O[C@@]8([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H]

37 Flag

C Count

Mol Log P

-2.670999999999986

N Count

O Count

P Count

S Count

In Ch Ikey

NJJRSPDXBSUTSE-IBSLACBJSA-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/saikosaponin q.mol2

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

0.084

Num Hacceptors

Level1 Name En

exterior-releasing medicinal

Level2 Name En

wind-heat dispersing

Isomeric Smiles

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5([C@H](C[C@]43C)O)CO)(C)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O

Num H Acceptors

Canonical Smiles

CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)O)CO)C

Molecular Weight

1104.570

Molecular Volume

647

Molecular Weight

959

Molecular Formula

C54H88O23

Molecular Formula

C48H78O19

Molecular Formula

C54H88O23

Num Rotatable Bonds

Molecular Polar Surface Area

318

Fda Maximum Daily Dose (Fdamdd)

0.090

Quantitative Estimate Of Drug Likeness（Qed）

0.084