IngredientID 21715

Huzhangoside c

C64H104O29

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Herb: 4Ingredient: 1Target: 2Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21715
Core Entity Id: 27323
Source Entity Count: 1
Preferred Name: Huzhangoside c
Name En
Pubchem Id: 49799269
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([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(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([H])O[C@@]9([H])[C@]([H])(O[C@@]%10([H])[C@]([H])(O[H ])[C@]([H])(O[C@@]%11([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])O%11)[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O%10)[C@]([H])([C@@]([H])(O[H])C([H])([H])O9)O[H]
Molecular Formula: C64H104O29
Molecular Weight: 1337.5070
Inchikey: GROQHEZXWUJYNW-SBYZPOCPSA-N
Inchi: InChI=1S/C64H104O29/c1-25-36(68)41(73)45(77)54(85-25)90-49-31(21-65)87-52(47(79)43(49)75)84-24-32-40(72)42(74)46(78)55(88-32)93-58(81)64-18-16-59(3,4)20-28(64)27-10-11-34-61(7)14-13-35(60(5,6)33(61)12-15-63(34,9)62(27,8)17-19-64)89-57-51(39(71)30(67)23-83-57)92-56-48(80)50(37(69)26(2)86-56)91-53-44(76)38(70)29(66)22-82-53/h10,25-26,28-57,65-80H,11-24H2,1-9H3/t25-,26-,28-,29+,30-,31+,32+,33-,34+,35-,36-,37-,38+,39-,40+,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,61-,62+,63+,64-/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@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@H]1[C@@H]([C@@H]([C@@H](CO1)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
Cas Id: 94795-70-7
Ob Score: 6.5200
Mol Logp: -3.0535
Num H Donors: 16
Num H Acceptors: 29
Num Rotatable Bonds: 14
Drug Likeness: 0.0470
Polar Surface Area: 452.0000
Molecular Volume: 885.0000
Alogp: -1.0000

Names

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

Name

Huzhangoside B

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Huzhangoside B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Huzhangoside C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Huzhangoside b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Huzhangoside b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Huzhangoside c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Huzhangoside c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

huzhangoside B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

huzhangoside B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

huzhangoside c

Role

preferred

Source

TCMBank

Preferred

Yes

Name

威灵仙

Role

TCM_name

Source

TCMBank

Preferred

Name

虎掌草

Role

TCM_name

Source

TCMBank

Preferred

Name

Clematis chinensis

Role

TCM_name2

Source

TCMBank

Preferred

Name

HU ZHANG CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Brooklet Anemone

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Chinese Clematis Root

Role

TCM_name_en

Source

TCMBank

Preferred

Name

94795-70-7

Role

alias

Source

itcmdb_public

Preferred

Name

94795-70-7

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040761847

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040761847

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50322748

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50322748

Role

alias

Source

itcmdb_public

Preferred

Name

C17807

Role

alias

Source

itcmdb_public

Preferred

Name

C17807

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1171450

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1171450

Role

alias

Source

itcmdb_public

Preferred

Name

HUZHANGOSIDE B

Role

alias

Source

itcmdb_public

Preferred

Name

HUZHANGOSIDE B

Role

alias

Source

HERB_v2

Preferred

Name

Huzhangoside C

Role

alias

Source

itcmdb_public

Preferred

Name

Huzhangoside C

Role

alias

Source

HERB_v2

Preferred

Name

Huzhongoside B

Role

alias

Source

HERB_v2

Preferred

Name

Huzhongoside B

Role

alias

Source

itcmdb_public

Preferred

Name

huzhangoside b

Role

alias

Source

TCMBank

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

1.祛风湿散寒药(13-13)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-dampness dispelling and cold dispersing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Huzhangoside B威灵仙虎掌草Clematis chinensisHU ZHANG CAOBrooklet AnemoneChinese Clematis Root94795-70-7AKOS040761847BDBM50322748C17807CHEMBL1171450Huzhongoside B15.祛风湿药(23-26)wind-dampness dispelling medicinal1.祛风湿散寒药(13-13)wind-dampness dispelling and cold dispersing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

94795-70-7

Herb

HBIN029640HBIN029641

Npass

NPC236638

Tcmid

96929693

Tcmsp

MOL000761

Sym Map

SMIT03291

Pub Chem

49799269

Tcmbank

TCMBANKIN043691TCMBANKIN046901TCMBANKIN052985

Etcm Ingredient

Huzhangoside Chuzhangoside B

Itcmdb Generated

ITX-INGREDIENT-0DCEEDD81FF6ITX-INGREDIENT-3DB17C30EF2BITX-INGREDIENT-79DF53156EEB

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-1

In Ch I

InChI=1S/C64H104O29/c1-25-36(68)41(73)45(77)54(85-25)90-49-31(21-65)87-52(47(79)43(49)75)84-24-32-40(72)42(74)46(78)55(88-32)93-58(81)64-18-16-59(3,4)20-28(64)27-10-11-34-61(7)14-13-35(60(5,6)33(61)12-15-63(34,9)62(27,8)17-19-64)89-57-51(39(71)30(67)23-83-57)92-56-48(80)50(37(69)26(2)86-56)91-53-44(76)38(70)29(66)22-82-53/h10,25-26,28-57,65-80H,11-24H2,1-9H3/t25-,26-,28-,29+,30-,31+,32+,33-,34+,35-,36-,37-,38+,39-,40+,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,61-,62+,63+,64-/m0/s1

Mol Wt

1337.507

Cas Id

94795-70-7

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([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(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([H])O[C@@]9([H])[C@]([H])(O[C@@]%10([H])[C@]([H])(O[H ])[C@]([H])(O[C@@]%11([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])O%11)[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O%10)[C@]([H])([C@@]([H])(O[H])C([H])([H])O9)O[H]

37 Flag

C Count

Mol Log P

-3.053499999999997

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

GROQHEZXWUJYNW-SBYZPOCPSA-N

Ob Score

6.5199766.5199760446.52

Suppress

Tcm Name

威灵仙虎掌草

Tcm Name2

Clematis chinensisHU ZHANG CAO

Mol2 Path

/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/威灵仙/Clematis chinensis/Structure/huzhangoside B.mol2/TCM_database/2007_3d_all/09693.mol2/TCM_database/2007_3d_all/09694.mol2

Reference

660

Num Hdonors

Tcm Name En

Brooklet AnemoneChinese Clematis Root

Level1 Name

15.祛风湿药(23-26)

Level2 Name

1.祛风湿散寒药(13-13)

Num H Donors

Drug Likeness

0.047

Num Hacceptors

Level1 Name En

wind-dampness dispelling medicinal

Level2 Name En

wind-dampness dispelling and cold dispersing 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@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@H]1[C@@H]([C@@H]([C@@H](CO1)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O

Molecule Weight

1337.68

Num H Acceptors

Canonical Smiles

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)OC1C(C(C(CO1)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O

Herb Alias Names

CHEMBL117145094795-70-7Huzhangoside CHuzhongoside BBDBM50322748AKOS040761847C17807

Molecular Weight

1336.670

Molecular Volume

885

Molecular Weight

13371337.49

Molecular Formula

C64H104O29

Molecular Formula

C64H104O29

Molecular Formula

C64H104O29

Num Rotatable Bonds

Molecular Polar Surface Area

452

Fda Maximum Daily Dose (Fdamdd)

0.0190.062

Quantitative Estimate Of Drug Likeness（Qed）

0.047