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
- 13866
- Core Entity Id
- 18581
- Source Entity Count
- 1
- Preferred Name
- Cassialoin
- Name En
- Pubchem Id
- 101316715
- Smiles Canonical
- CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2(C4C(C(C(C(O4)CO)O)O)O)O)C=CC=C3O
- Molecular Formula
- C21H22O9
- Molecular Weight
- 418.3980
- Inchikey
- UQFYMIDDRRJKBM-XFDYOUIBSA-N
- Inchi
- InChI=1S/C21H22O9/c1-8-5-10-15(12(24)6-8)17(26)14-9(3-2-4-11(14)23)21(10,29)20-19(28)18(27)16(25)13(7-22)30-20/h2-6,13,16,18-20,22-25,27-29H,7H2,1H3/t13-,16-,18+,19-,20-,21?/m1/s1
- Isomeric Smiles
- CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C=CC=C3O
- Cas Id
- Ob Score
- Mol Logp
- -0.9711
- Num H Donors
- 7
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cassialoin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cassialoin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cassialoin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cassialoin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
脏辫大黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZANG BIAN DA HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Austral Rhubarb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
60462-09-1
Role
alias
Source
HERB_v2
Preferred
No
Name
60462-09-1
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
脏辫大黄ZANG BIAN DA HUANGAustral Rhubarb60462-09-1
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019871
Tcmid
3280
Pub Chem
101316715
Tcmbank
TCMBANKIN037513
Etcm Ingredient
Cassialoin
Itcmdb Generated
ITX-INGREDIENT-09E40246C7AF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H22O9/c1-8-5-10-15(12(24)6-8)17(26)14-9(3-2-4-11(14)23)21(10,29)20-19(28)18(27)16(25)13(7-22)30-20/h2-6,13,16,18-20,22-25,27-29H,7H2,1H3/t13-,16-,18+,19-,20-,21?/m1/s1
Mol Wt
418.3980000000001
Mol Log P
-0.9710800000000004
In Ch Ikey
UQFYMIDDRRJKBM-XFDYOUIBSA-N
Tcm Name
脏辫大黄
Tcm Name2
ZANG BIAN DA HUANG
Mol2 Path
/TCM_database/2007_3d_all/03280.mol2
Reference
4273
Num Hdonors
7
Tcm Name En
Austral Rhubarb
Drug Likeness
0.324
Num Hacceptors
9
Isomeric Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C=CC=C3O
Canonical Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2(C4C(C(C(C(O4)CO)O)O)O)O)C=CC=C3O
Herb Alias Names
60462-09-1
Molecular Weight
418.130
Molecular Weight
418.4 g/mol
Molecular Formula
C21H22O9
Molecular Formula
C21H22O9
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.033
Quantitative Estimate Of Drug Likeness（Qed）
0.324