IngredientID 9374

Acantrifoside a

C48H78O18

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9374
Core Entity Id: 13586
Source Entity Count: 1
Preferred Name: Acantrifoside a
Name En
Pubchem Id: 100914112
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(O[H])C([H])([H])[C@]([H])([C@@](C([H])([H])[H])([C@]([H])(C(C([H])([H])[H])=C([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(O[C@]3([H])O[C@]([ H])(C([H])([H])O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@] ([H])(O[H])[C@@]3([H])O[H])=O)C([H])([H])C6([H])[H])[C@@]67C([H])([H])[H])[C@@]7(C([H])([H])[H])C([H])([H])C8([H])[H])[C@]8([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1(O[H])[H]
Molecular Formula: C48H78O18
Molecular Weight: 943.1340
Inchikey: PRIVMLKLQLQDPB-WSLFHFMESA-N
Inchi: InChI=1S/C48H78O18/c1-20(2)22-9-14-48(16-15-46(7)23(29(22)48)17-24(50)39-45(6)12-11-28(51)44(4,5)27(45)10-13-47(39,46)8)43(60)66-42-36(58)33(55)31(53)26(64-42)19-61-40-37(59)34(56)38(25(18-49)63-40)65-41-35(57)32(54)30(52)21(3)62-41/h21-42,49-59H,1,9-19H2,2-8H3/t21-,22-,23+,24+,25+,26+,27-,28+,29?,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41+,42-,45-,46+,47+,48-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H](C4[C@H]6C[C@H]([C@@H]7[C@]8(CC[C@H](C([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C)O)C)O)C(=C)C)O)O)O)CO)O)O)O
Cas Id
Ob Score
Mol Logp: -0.0052
Num H Donors: 11
Num H Acceptors: 18
Num Rotatable Bonds: 9
Drug Likeness: 0.1070
Polar Surface Area: 295.0000
Molecular Volume: 662.0000
Alogp: 1.0000

Names

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

Name

Acantrifoside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Acantrifoside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

acantrifoside A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

acantrifoside A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

五加皮

Role

TCM_name

Source

TCMBank

Preferred

Name

Acanthopanax gracilistylus

Role

TCM_name2

Source

TCMBank

Preferred

Name

Acanthopanax gracilistylus

Role

TCM_name_en

Source

TCMBank

Preferred

Name

215167-38-7

Role

alias

Source

HERB_v2

Preferred

Name

215167-38-7

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1269327

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1269327

Role

alias

Source

HERB_v2

Preferred

Name

15.祛风湿药(23-26)

Role

level1_name

Source

TCMBank

Preferred

Name

wind-dampness dispelling medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.祛风湿强筋骨药(5-5)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-dampness dispelling and bone(sinew) strengthening medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

五加皮Acanthopanax gracilistylus215167-38-7CHEMBL126932715.祛风湿药(23-26)wind-dampness dispelling medicinal3.祛风湿强筋骨药(5-5)wind-dampness dispelling and bone(sinew) strengthening medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN014357

Tcmid

27015

Pub Chem

10091411252949153

Tcmbank

TCMBANKIN048073

Etcm Ingredient

acantrifoside A

Itcmdb Generated

ITX-INGREDIENT-47BE24DA2A4B

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

InChI=1S/C48H78O18/c1-20(2)22-9-14-48(16-15-46(7)23(29(22)48)17-24(50)39-45(6)12-11-28(51)44(4,5)27(45)10-13-47(39,46)8)43(60)66-42-36(58)33(55)31(53)26(64-42)19-61-40-37(59)34(56)38(25(18-49)63-40)65-41-35(57)32(54)30(52)21(3)62-41/h21-42,49-59H,1,9-19H2,2-8H3/t21-,22-,23+,24+,25+,26+,27-,28+,29?,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41+,42-,45-,46+,47+,48-/m0/s1

Mol Wt

943.134

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(O[H])C([H])([H])[C@]([H])([C@@](C([H])([H])[H])([C@]([H])(C(C([H])([H])[H])=C([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(O[C@]3([H])O[C@]([ H])(C([H])([H])O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@] ([H])(O[H])[C@@]3([H])O[H])=O)C([H])([H])C6([H])[H])[C@@]67C([H])([H])[H])[C@@]7(C([H])([H])[H])C([H])([H])C8([H])[H])[C@]8([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1(O[H])[H]

37 Flag

C Count

Mol Log P

-0.005199999999991767

N Count

O Count

P Count

S Count

In Ch Ikey

PRIVMLKLQLQDPB-WSLFHFMESA-N

Tcm Name

五加皮

Tcm Name2

Acanthopanax gracilistylus

Mol2 Path

/TCM_database/15.祛风湿药(23-26)/3.祛风湿强筋骨药(5-5)/五加皮/Acanthopanax gracilistylus/Structure/acantrifoside A.mol2

Num Hdonors

Tcm Name En

Acanthopanax gracilistylus

Level1 Name

15.祛风湿药(23-26)

Level2 Name

3.祛风湿强筋骨药(5-5)

Num H Donors

Drug Likeness

0.107

Num Hacceptors

Level1 Name En

wind-dampness dispelling medicinal

Level2 Name En

wind-dampness dispelling and bone(sinew) strengthening medicinal

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H](C4[C@H]6C[C@H]([C@@H]7[C@]8(CC[C@H](C([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C)O)C)O)C(=C)C)O)O)O)CO)O)O)O

Num H Acceptors

Canonical Smiles

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CC(C7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)O)C)O)C(=C)C)O)O)O)CO)O)O)O

Herb Alias Names

CHEMBL1269327215167-38-7

Molecular Weight

956.530

Molecular Volume

662

Molecular Weight

957

Molecular Formula

C49H80O18

Molecular Formula

C49H80O18

Molecular Formula

C48H78O18

Num Rotatable Bonds

Molecular Polar Surface Area

295

Fda Maximum Daily Dose (Fdamdd)

0.974

Quantitative Estimate Of Drug Likeness（Qed）

0.110