IngredientID 21718

Huzhangoside d

C64H104O30

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

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21718
Core Entity Id: 27326
Source Entity Count: 1
Preferred Name: Huzhangoside d
Name En
Pubchem Id: 122173212
Smiles Canonical: 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)CO)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
Molecular Formula: C64H104O30
Molecular Weight: 1353.5060
Inchikey: PLQZZVHULIUSEV-FXDKWXKUSA-N
Inchi: InChI=1S/C64H104O30/c1-25-36(69)41(74)45(78)54(86-25)91-49-31(20-65)88-52(47(80)43(49)76)85-23-32-40(73)42(75)46(79)55(89-32)94-58(82)64-17-15-59(3,4)19-28(64)27-9-10-34-60(5)13-12-35(61(6,24-66)33(60)11-14-63(34,8)62(27,7)16-18-64)90-57-51(39(72)30(68)22-84-57)93-56-48(81)50(37(70)26(2)87-56)92-53-44(77)38(71)29(67)21-83-53/h9,25-26,28-57,65-81H,10-24H2,1-8H3/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-,60-,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]([C@@]8(C)CO)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
Ob Score
Mol Logp: -4.0811
Num H Donors: 17
Num H Acceptors: 30
Num Rotatable Bonds: 15
Drug Likeness: 0.0420
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Huzhangoside D

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Huzhangoside D

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Huzhangoside d

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Huzhangoside d

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

西藏铁线莲

Role

TCM_name

Source

TCMBank

Preferred

Name

XI ZANG TIE XIAN LIAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Tibet Clematis*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

96315-53-6

Role

alias

Source

HERB_v2

Preferred

Name

96315-53-6

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040760455

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040760455

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50322747

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50322747

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1171451

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1171451

Role

alias

Source

HERB_v2

Preferred

Name

DA-64303

Role

alias

Source

HERB_v2

Preferred

Name

DA-64303

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID101019960

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID101019960

Role

alias

Source

itcmdb_public

Preferred

Name

HY-107236

Role

alias

Source

HERB_v2

Preferred

Name

HY-107236

Role

alias

Source

itcmdb_public

Preferred

Name

Hushangoside

Role

alias

Source

itcmdb_public

Preferred

Name

Hushangoside

Role

alias

Source

HERB_v2

Preferred

Name

Huzhangoside-D

Role

alias

Source

HERB_v2

Preferred

Name

Huzhangoside-D

Role

alias

Source

itcmdb_public

Preferred

Name

3-o-[beta-d-xylopyranosyl(1→4)-beta-d-glucopyranosyl(1→4)][alpha-l-rhamnopyranosyl(1→3)]-beta-d-glucopyranosyl(1→3)-alpha-l-rhamnopyranosyl(1→2)-alpha-l-arabinopyranosylhederagenin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3-O-[beta-D-xylopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinosyl]-hederagenin-28-O-[alpha-L-rhamnopyranosyl-(1->4)-beta-D-glucopyranosyl (1->6)-beta-D-glucopyranoside]

Role

alias

Source

HERB_v2

Preferred

Name

6-deoxy-alpha-L-mannopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-1-O-[(3beta)-23-hydroxy-28-oxo-3-{[beta-D-xylopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-L-arabinopyranosyl]oxy}olean-12-en-28-yl]-beta-D-glucopyranose

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:69373

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1910842

Role

alias

Source

HERB_v2

Preferred

Name

Q27137712

Role

alias

Source

HERB_v2

Preferred

Name

Sieboldianoside A

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

西藏铁线莲XI ZANG TIE XIAN LIANTibet Clematis*96315-53-6AKOS040760455BDBM50322747CHEMBL1171451DA-64303DTXSID101019960HY-107236HushangosideHuzhangoside-D3-o-[beta-d-xylopyranosyl(1→4)-beta-d-glucopyranosyl(1→4)][alpha-l-rhamnopyranosyl(1→3)]-beta-d-glucopyranosyl(1→3)-alpha-l-rhamnopyranosyl(1→2)-alpha-l-arabinopyranosylhederagenin3-O-[beta-D-xylopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinosyl]-hederagenin-28-O-[alpha-L-rhamnopyranosyl-(1->4)-beta-D-glucopyranosyl (1->6)-beta-D-glucopyranoside]6-deoxy-alpha-L-mannopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-1-O-[(3beta)-23-hydroxy-28-oxo-3-{[beta-D-xylopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-L-arabinopyranosyl]oxy}olean-12-en-28-yl]-beta-D-glucopyranoseCHEBI:69373CHEMBL1910842Q27137712Sieboldianoside A

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN029642HBIN009257

Npass

NPC202828

Tcmid

969422815

Pub Chem

1221732124979927057393816

Tcmbank

TCMBANKIN040492TCMBANKIN060230

Etcm Ingredient

Huzhangoside D

Itcmdb Generated

ITX-INGREDIENT-B0FBAF2A79CD

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C64H104O30/c1-25-36(69)41(74)45(78)54(86-25)91-49-31(20-65)88-52(47(80)43(49)76)85-23-32-40(73)42(75)46(79)55(89-32)94-58(82)64-17-15-59(3,4)19-28(64)27-9-10-34-60(5)13-12-35(61(6,24-66)33(60)11-14-63(34,8)62(27,7)16-18-64)90-57-51(39(72)30(68)22-84-57)93-56-48(81)50(37(70)26(2)87-56)92-53-44(77)38(71)29(67)21-83-53/h9,25-26,28-57,65-81H,10-24H2,1-8H3/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-,60-,61-,62+,63+,64-/m0/s1

Mol Wt

1353.506

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)CO)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

Mol Log P

-4.0811

In Ch Ikey

PLQZZVHULIUSEV-FXDKWXKUSA-N

Tcm Name

西藏铁线莲

Tcm Name2

XI ZANG TIE XIAN LIAN

Mol2 Path

/TCM_database/2007_3d_all/09695.mol2

Reference

660, 1521, 3530

Num Hdonors

Tcm Name En

Tibet Clematis*

Drug Likeness

0.042

Num Hacceptors

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]([C@@]8(C)CO)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

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)CO)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

Hushangoside96315-53-6CHEMBL1171451Huzhangoside-DDTXSID101019960BDBM50322747AKOS040760455DA-64303HY-107236

Molecular Weight

1352.660

Molecular Weight

1353.5 g/mol

Molecular Formula

C64H104O30

Molecular Formula

C64H104O30

Molecular Formula

C64H104O30

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.005

Quantitative Estimate Of Drug Likeness（Qed）

0.042