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
- 31992
- Core Entity Id
- 38748
- Source Entity Count
- 1
- Preferred Name
- Romucosine a
- Name En
- Pubchem Id
- 10245755
- Smiles Canonical
- COC1=C(C=C2CCN(C3C2=C1C4=CC=CC=C4C3)C(=O)OC)O
- Molecular Formula
- C19H19NO4
- Molecular Weight
- 325.3640
- Inchikey
- WMSBEBIDBZELHC-CQSZACIVSA-N
- Inchi
- InChI=1S/C19H19NO4/c1-23-18-15(21)10-12-7-8-20(19(22)24-2)14-9-11-5-3-4-6-13(11)17(18)16(12)14/h3-6,10,14,21H,7-9H2,1-2H3/t14-/m1/s1
- Isomeric Smiles
- COC1=C(C=C2CCN([C@H]3C2=C1C4=CC=CC=C4C3)C(=O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 3.2895
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Romucosine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Romucosine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
romucosine a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
356048-23-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
356048-23-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175150
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175150
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501119554
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501119554
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (6aR)-4,5,6a,7-tetrahydro-2-hydroxy-1-methoxy-6H-dibenzo[de,g]quinoline-6-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (6aR)-4,5,6a,7-tetrahydro-2-hydroxy-1-methoxy-6H-dibenzo[de,g]quinoline-6-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (6aR)-2-hydroxy-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (6aR)-2-hydroxy-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
356048-23-2CHEBI:175150DTXSID501119554Methyl (6aR)-4,5,6a,7-tetrahydro-2-hydroxy-1-methoxy-6H-dibenzo[de,g]quinoline-6-carboxylatemethyl (6aR)-2-hydroxy-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042397
Tcmid
18886
Pub Chem
10245755131752126
Tcmbank
TCMBANKIN041817
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H19NO4/c1-23-18-15(21)10-12-7-8-20(19(22)24-2)14-9-11-5-3-4-6-13(11)17(18)16(12)14/h3-6,10,14,21H,7-9H2,1-2H3/t14-/m1/s1
Mol Wt
325.3640000000001
Smiles
COC1=C(C=C2CCN(C3C2=C1C4=CC=CC=C4C3)C(=O)OC)O
Mol Log P
3.289500000000003
In Ch Ikey
WMSBEBIDBZELHC-CQSZACIVSA-N
Mol2 Path
/TCM_database/2007_3d_all/18901.mol2
Reference
1521, 5143
Num Hdonors
1
Drug Likeness
0.874
Num Hacceptors
4
Isomeric Smiles
COC1=C(C=C2CCN([C@H]3C2=C1C4=CC=CC=C4C3)C(=O)OC)O
Canonical Smiles
COC1=C(C=C2CCN(C3C2=C1C4=CC=CC=C4C3)C(=O)OC)O
Herb Alias Names
CHEBI:175150DTXSID501119554356048-23-2methyl (6aR)-2-hydroxy-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylateMethyl (6aR)-4,5,6a,7-tetrahydro-2-hydroxy-1-methoxy-6H-dibenzo[de,g]quinoline-6-carboxylate
Molecular Weight
325.4 g/mol
Molecular Formula
C19H19NO4
Molecular Formula
C19H19NO4
Num Rotatable Bonds
1