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
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22961
- Core Entity Id
- 28709
- Source Entity Count
- 1
- Preferred Name
- Isorobustaside a
- Name En
- Pubchem Id
- 10002084
- Smiles Canonical
- C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)O)O)O)O)O
- Molecular Formula
- C21H22O9
- Molecular Weight
- 418.3980
- Inchikey
- DTBYJDROKVCOQC-XCWOQVFSSA-N
- Inchi
- InChI=1S/C21H22O9/c22-13-4-1-12(2-5-13)3-10-17(24)28-11-16-18(25)19(26)20(27)21(30-16)29-15-8-6-14(23)7-9-15/h1-10,16,18-23,25-27H,11H2/b10-3-/t16-,18-,19+,20-,21-/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1/C=C\C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.5408
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isorobustaside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isorobustaside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isorobustaside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isorobustaside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
药用黑面神叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YAO YONG HEI MIAN SHEN YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Medicinal Breynia Leaf*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Robustaside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Robustaside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
银桦
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YIN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Robust Silk Oak
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
148810-39-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040735766
Role
alias
Source
itcmdb_public
Preferred
No
Name
C21H22O9
Role
alias
Source
itcmdb_public
Preferred
No
Name
isorobustaside a
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
药用黑面神叶YAO YONG HEI MIAN SHEN YEMedicinal Breynia Leaf*Robustaside A银桦YIN HUARobust Silk Oak148810-39-3AKOS040735766C21H22O9
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031196HBIN042373
Tcmid
1167918862
Pub Chem
1000208426263971
Tcmbank
TCMBANKIN030635TCMBANKIN037365TCMBANKIN058202
Etcm Ingredient
Isorobustaside A
Itcmdb Generated
ITX-INGREDIENT-085EAAC07EB0ITX-INGREDIENT-315B37A41F01ITX-INGREDIENT-5BEC251645DA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H22O9/c22-13-4-1-12(2-5-13)3-10-17(24)28-11-16-18(25)19(26)20(27)21(30-16)29-15-8-6-14(23)7-9-15/h1-10,16,18-23,25-27H,11H2/b10-3-/t16-,18-,19+,20-,21-/m1/s1
Mol Wt
418.3980000000001
Smiles
C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)O)O)O)O)O
Mol Log P
0.5407999999999988
In Ch Ikey
DTBYJDROKVCOQC-XCWOQVFSSA-N
Tcm Name
药用黑面神叶
Tcm Name2
YAO YONG HEI MIAN SHEN YE
Mol2 Path
/TCM_database/2007_3d_all/11682.mol2
Reference
2583
Num Hdonors
5
Tcm Name En
Medicinal Breynia Leaf*
Drug Likeness
0.335
Num Hacceptors
9
Isomeric Smiles
C1=CC(=CC=C1/C=C\C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)O)O)O)O)O
Canonical Smiles
C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)O)O)O)O)O
Molecular Weight
418.130
Molecular Formula
C21H22O9
Molecular Formula
C21H22O9
Molecular Formula
C21H22O9
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.018
Quantitative Estimate Of Drug Likeness（Qed）
0.335