Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18034
- Core Entity Id
- 23221
- Source Entity Count
- 1
- Preferred Name
- Enanderianin c
- Name En
- Pubchem Id
- 102587877
- Smiles Canonical
- CC(=O)OCC1(CCC(C23C1C(C(C45C2CCC(C4)C(=C)C5=O)(OC3)O)O)O)C
- Molecular Formula
- C22H30O7
- Molecular Weight
- 406.4750
- Inchikey
- UDOQTYDWKGQXFY-CPTOOYOSSA-N
- Inchi
- InChI=1S/C22H30O7/c1-11-13-4-5-14-20-10-29-22(27,21(14,8-13)17(11)25)18(26)16(20)19(3,7-6-15(20)24)9-28-12(2)23/h13-16,18,24,26-27H,1,4-10H2,2-3H3/t13-,14+,15-,16-,18-,19+,20?,21?,22-/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@@]1(CC[C@H](C23[C@@H]1[C@H]([C@](C45[C@H]2CC[C@H](C4)C(=C)C5=O)(OC3)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.9480
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Enanderianin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Enanderianin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Enanderianin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Enanderianin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
开展香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KAI ZHAN XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Spreading Rabdosia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Effusanin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
effusanin c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Xerophilusin H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Xerophilusin h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
xerophilusin h
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL415377
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
开展香茶菜KAI ZHAN XIANG CHA CAISpreading Rabdosia*Effusanin cXerophilusin HCHEMBL415377
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025059HBIN024891HBIN048490
Npass
NPC205130
Tcmid
6784671132238
Pub Chem
10258787710223974713903163544445754
Tcmbank
TCMBANKIN043301TCMBANKIN008786TCMBANKIN049320
Etcm Ingredient
Enanderianin CXerophilusin H
Itcmdb Generated
ITX-INGREDIENT-B41CC3E6EEDFITX-INGREDIENT-3BD75BF5E7B0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H30O7/c1-11-13-4-5-14-20-10-29-22(27,21(14,8-13)17(11)25)18(26)16(20)19(3,7-6-15(20)24)9-28-12(2)23/h13-16,18,24,26-27H,1,4-10H2,2-3H3/t13-,14+,15-,16-,18-,19+,20?,21?,22-/m1/s1
Mol Wt
406.4750000000002
Smiles
CC(=O)OCC1(CCC(C23C1C(C(C45C2CCC(C4)C(=C)C5=O)(OC3)O)O)O)C
Mol Log P
0.9480000000000002
In Ch Ikey
UDOQTYDWKGQXFY-CPTOOYOSSA-N
Tcm Name
开展香茶菜
Tcm Name2
KAI ZHAN XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/06785.mol2
Reference
894, 4067, 5182
Num Hdonors
3
Tcm Name En
Spreading Rabdosia*
Drug Likeness
0.462
Num Hacceptors
7
Isomeric Smiles
CC(=O)OC[C@@]1(CC[C@H](C23[C@@H]1[C@H]([C@](C45[C@H]2CC[C@H](C4)C(=C)C5=O)(OC3)O)O)O)C
Canonical Smiles
CC(=O)OCC1(CCC(C23C1C(C(C45C2CCC(C4)C(=C)C5=O)(OC3)O)O)O)C
Molecular Weight
406.200
Molecular Weight
406.5 g/mol
Molecular Formula
C22H30O7
Molecular Formula
C22H30O7
Molecular Formula
C22H30O7
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.606
Quantitative Estimate Of Drug Likeness（Qed）
0.462