ITCMDBv1
IngredientID 21065

Hederacolchiside e

C65H106O30

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21065
Core Entity Id
26601
Source Entity Count
1
Preferred Name
Hederacolchiside e
Name En
Pubchem Id
101358459
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)C)OC9C(C(C(CO9)OC1C(C(C(C(O1)CO)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)CO)O)O)O
Molecular Formula
C65H106O30
Molecular Weight
1367.5330
Inchikey
DXLORNSIGDEVQK-ORHSKWSZSA-N
Inchi
InChI=1S/C65H106O30/c1-25-36(68)41(73)46(78)54(86-25)93-51-30(22-67)89-53(50(82)45(51)77)84-23-31-39(71)44(76)49(81)57(90-31)95-59(83)65-18-16-60(3,4)20-28(65)27-10-11-34-62(7)14-13-35(61(5,6)33(62)12-15-64(34,9)63(27,8)17-19-65)92-58-52(94-55-47(79)42(74)37(69)26(2)87-55)40(72)32(24-85-58)91-56-48(80)43(75)38(70)29(21-66)88-56/h10,25-26,28-58,66-82H,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-,58-,62-,63+,64+,65-/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[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)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
-3.6926
Num H Donors
17
Num H Acceptors
30
Num Rotatable Bonds
15
Drug Likeness
0.0430
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Hederacolchiside E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hederacolchiside e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hederacolchiside e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
秋水仙常春藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIU SHUI XIAN CHANG CHUN TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Colchicum Ivy*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
33783-82-3
Role
alias
Source
HERB_v2
Preferred
No
Name
33783-82-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760443
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760443
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4165893
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4165893
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-74075
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-74075
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201316054
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201316054
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-107311
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-107311
Role
alias
Source
HERB_v2
Preferred
No
Name
Hederacholchiside E
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hederacholchiside E
Role
alias
Source
HERB_v2
Preferred
No
Name
Hederacolchiside-E
Role
alias
Source
HERB_v2
Preferred
No
Name
Hederacolchiside-E
Role
alias
Source
itcmdb_public
Preferred
No
Name
TS-10123
Role
alias
Source
HERB_v2
Preferred
No
Name
TS-10123
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

秋水仙常春藤QIU SHUI XIAN CHANG CHUN TENGColchicum Ivy*33783-82-3AKOS040760443CHEMBL4165893DA-74075DTXSID201316054HY-107311Hederacholchiside EHederacolchiside-ETS-10123

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN028844
Npass
NPC225505
Tcmid
9256
Pub Chem
101358459
Tcmbank
TCMBANKIN038002

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C65H106O30/c1-25-36(68)41(73)46(78)54(86-25)93-51-30(22-67)89-53(50(82)45(51)77)84-23-31-39(71)44(76)49(81)57(90-31)95-59(83)65-18-16-60(3,4)20-28(65)27-10-11-34-62(7)14-13-35(61(5,6)33(62)12-15-64(34,9)63(27,8)17-19-65)92-58-52(94-55-47(79)42(74)37(69)26(2)87-55)40(72)32(24-85-58)91-56-48(80)43(75)38(70)29(21-66)88-56/h10,25-26,28-58,66-82H,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-,58-,62-,63+,64+,65-/m0/s1
Mol Wt
1367.533
Mol Log P
-3.692600000000001
In Ch Ikey
DXLORNSIGDEVQK-ORHSKWSZSA-N
Tcm Name
秋水仙常春藤
Tcm Name2
QIU SHUI XIAN CHANG CHUN TENG
Mol2 Path
/TCM_database/2007_3d_all/09257.mol2
Reference
4993
Num Hdonors
17
Tcm Name En
Colchicum Ivy*
Drug Likeness
0.043
Num Hacceptors
30
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[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)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)C)OC9C(C(C(CO9)OC1C(C(C(C(O1)CO)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)CO)O)O)O
Herb Alias Names
33783-82-3Hederacholchiside EHederacolchiside-ECHEMBL4165893DTXSID201316054AKOS040760443DA-74075TS-10123HY-107311
Molecular Weight
1367.5 g/mol
Molecular Formula
C65H106O30
Num Rotatable Bonds
15