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
- 34770
- Core Entity Id
- 41837
- Source Entity Count
- 1
- Preferred Name
- Tcmid
- Name En
- Pubchem Id
- 90658087
- Smiles Canonical
- CC1=CC(=CC2=CC3=C(C(=C12)[O-])C(=O)C4=C(C=C(C=C4C3=O)O)O)O
- Molecular Formula
- C19H11O6-
- Molecular Weight
- 335.2910
- Inchikey
- RZKZJERAFMFNMF-UHFFFAOYSA-M
- Inchi
- InChI=1S/C19H12O6/c1-7-2-9(20)3-8-4-11-16(18(24)14(7)8)19(25)15-12(17(11)23)5-10(21)6-13(15)22/h2-6,20-22,24H,1H3/p-1
- Isomeric Smiles
- CC1=CC(=CC2=CC3=C(C(=C12)[O-])C(=O)C4=C(C3=O)C=C(C=C4O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.1140
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tcmid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
TCMID
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tcmid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tcmid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tcmid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
TETRACENOMYCIN D
Role
alias
Source
itcmdb_public
Preferred
No
Name
TETRACENOMYCIN D
Role
alias
Source
HERB_v2
Preferred
No
Name
Tcm D
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tcm D
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
TETRACENOMYCIN DTcm D
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045819
Npass
NPC246639
Tcmid
36395
Sym Map
SMIT27027
Pub Chem
90658087
Tcmbank
TCMBANKIN034991
Itcmdb Generated
ITX-INGREDIENT-6497EF87AEBA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H12O6/c1-7-2-9(20)3-8-4-11-16(18(24)14(7)8)19(25)15-12(17(11)23)5-10(21)6-13(15)22/h2-6,20-22,24H,1H3/p-1
Mol Wt
335.291
Smiles
CC1=CC(=CC2=CC3=C(C(=C12)[O-])C(=O)C4=C(C=C(C=C4C3=O)O)O)O
Mol Log P
2.114020000000001
Version
v2
In Ch Ikey
RZKZJERAFMFNMF-UHFFFAOYSA-M
Suppress
0
Num Hdonors
3
Drug Likeness
0.453
Num Hacceptors
6
Isomeric Smiles
CC1=CC(=CC2=CC3=C(C(=C12)[O-])C(=O)C4=C(C3=O)C=C(C=C4O)O)O
Canonical Smiles
CC1=CC(=CC2=CC3=C(C(=C12)[O-])C(=O)C4=C(C3=O)C=C(C=C4O)O)O
Herb Alias Names
Tcm DTETRACENOMYCIN D
Molecular Formula
C19H11O6-
Molecular Formula
C19H11O6-
Num Rotatable Bonds
0