ITCMDBv1
IngredientID 18490

Erycordine

C35H54O14

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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: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18490
Core Entity Id
23730
Source Entity Count
1
Preferred Name
Erycordine
Name En
Pubchem Id
10349756
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])O[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C2=C([H])C(=O)C([H])([H])O2)C([H])([H])C3([H])[H])[C@]34O[H])[C@@]4([H])C([H])([H])C5([H]) [H])[C@@]5([H])C([H])([H])[C@@]1([H])O[C@@]6([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O7)[C@@]([H])(C([H])([H]) [H])O6
Molecular Formula
C35H54O14
Molecular Weight
698.8030
Inchikey
OFSZOCPGPLMCBG-GGZAROHCSA-N
Inchi
InChI=1S/C35H54O14/c1-16-30(49-32-28(42)26(40)25(39)23(13-36)48-32)27(41)29(43)31(46-16)47-19-5-9-34(15-37)18(12-19)3-4-22-21(34)6-8-33(2)20(7-10-35(22,33)44)17-11-24(38)45-14-17/h11,16,18-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3/t16-,18+,19?,20-,21?,22?,23-,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+/m1/s1
Isomeric Smiles
C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2CC[C@]3([C@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Cas Id
Ob Score
Mol Logp
-0.7473
Num H Donors
8
Num H Acceptors
14
Num Rotatable Bonds
7
Drug Likeness
0.1210
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Erycordine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Erycordine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Erycordine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Erycordine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
桂竹糖芥;还阳麦叶糖芥;还阳参叶糖芥
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUI ZHU TANG JIE;HUAN YANG SHEN YE TANG JIE;HUAN YANG SHEN YE TANG JIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Treacle Erysimum;Crepinleaf Erysimum*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

桂竹糖芥;还阳麦叶糖芥;还阳参叶糖芥GUI ZHU TANG JIE;HUAN YANG SHEN YE TANG JIE;HUAN YANG SHEN YE TANG JIETreacle Erysimum;Crepinleaf Erysimum*

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN025639
Npass
NPC11897
Tcmid
7302
Pub Chem
10349756
Tcmbank
TCMBANKIN055898
Etcm Ingredient
Erycordine
Itcmdb Generated
ITX-INGREDIENT-8BC22A72D674ITX-INGREDIENT-D3CE4E7E3F43

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C35H54O14/c1-16-30(49-32-28(42)26(40)25(39)23(13-36)48-32)27(41)29(43)31(46-16)47-19-5-9-34(15-37)18(12-19)3-4-22-21(34)6-8-33(2)20(7-10-35(22,33)44)17-11-24(38)45-14-17/h11,16,18-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3/t16-,18+,19?,20-,21?,22?,23-,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+/m1/s1
Mol Wt
698.8030000000007
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])O[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C2=C([H])C(=O)C([H])([H])O2)C([H])([H])C3([H])[H])[C@]34O[H])[C@@]4([H])C([H])([H])C5([H]) [H])[C@@]5([H])C([H])([H])[C@@]1([H])O[C@@]6([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O7)[C@@]([H])(C([H])([H]) [H])O6
Mol Log P
-0.7472999999999952
In Ch Ikey
OFSZOCPGPLMCBG-GGZAROHCSA-N
Tcm Name
桂竹糖芥;还阳麦叶糖芥;还阳参叶糖芥
Tcm Name2
GUI ZHU TANG JIE;HUAN YANG SHEN YE TANG JIE;HUAN YANG SHEN YE TANG JIE
Mol2 Path
/TCM_database/2003_3d_all/2858.mol2
Reference
6, 658
Num Hdonors
8
Tcm Name En
Treacle Erysimum;Crepinleaf Erysimum*
Drug Likeness
0.121
Num Hacceptors
14
Isomeric Smiles
C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2CC[C@]3([C@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O
Molecular Weight
698.350
Molecular Formula
C35H54O14
Molecular Formula
C35H54O14
Molecular Formula
C35H54O14
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.832
Quantitative Estimate Of Drug Likeness（Qed）
0.174