Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32200
- Core Entity Id
- 38979
- Source Entity Count
- 1
- Preferred Name
- Ruine
- Name En
- Pubchem Id
- 11972453
- Smiles Canonical
- CC1=NC=CC2=C1NC3=C2C=CC(=C3OC4C(C(C(C(O4)CO)O)O)O)OC
- Molecular Formula
- C19H22N2O7
- Molecular Weight
- 390.3920
- Inchikey
- DCCRHRRPKQISNG-ZIIYPAMZSA-N
- Inchi
- InChI=1S/C19H22N2O7/c1-8-13-10(5-6-20-8)9-3-4-11(26-2)18(14(9)21-13)28-19-17(25)16(24)15(23)12(7-22)27-19/h3-6,12,15-17,19,21-25H,7H2,1-2H3/t12-,15-,16+,17-,19+/m1/s1
- Isomeric Smiles
- CC1=NC=CC2=C1NC3=C2C=CC(=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 0.2118
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ruine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ruine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ruine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ruine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ruine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
32472-23-4
Role
alias
Source
TCMBank
Preferred
No
Name
Ruine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
32472-23-4
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042632
Npass
NPC166829
Tcmid
19047
Sym Map
SMIT17520
Pub Chem
11972453
Tcmbank
TCMBANKIN029060
Etcm Ingredient
Ruine
Itcmdb Generated
ITX-INGREDIENT-0EFE8CD0CDEC
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H22N2O7/c1-8-13-10(5-6-20-8)9-3-4-11(26-2)18(14(9)21-13)28-19-17(25)16(24)15(23)12(7-22)27-19/h3-6,12,15-17,19,21-25H,7H2,1-2H3/t12-,15-,16+,17-,19+/m1/s1
Mol Wt
390.3920000000001
Smiles
CC1=NC=CC2=C1NC3=C2C=CC(=C3OC4C(C(C(C(O4)CO)O)O)O)OC
Mol Log P
0.2118199999999985
Version
v1,v2
In Ch Ikey
DCCRHRRPKQISNG-ZIIYPAMZSA-N
Suppress
0
Num Hdonors
5
Drug Likeness
0.426
Num Hacceptors
8
Isomeric Smiles
CC1=NC=CC2=C1NC3=C2C=CC(=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC
Canonical Smiles
CC1=NC=CC2=C1NC3=C2C=CC(=C3OC4C(C(C(C(O4)CO)O)O)O)OC
Molecular Weight
390.140
Molecular Weight
390.4 g/mol
Molecular Formula
C19H22N2O7
Molecular Formula
C19H22N2O7
Molecular Formula
C19H22N2O7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.157
Quantitative Estimate Of Drug Likeness（Qed）
0.426