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
- 31991
- Core Entity Id
- 38747
- Source Entity Count
- 1
- Preferred Name
- Romucosine
- Name En
- Pubchem Id
- 10734687
- Smiles Canonical
- COC(=O)N1CCC2=CC3=C(C4=C2C1CC5=CC=CC=C54)OCO3
- Molecular Formula
- C19H17NO4
- Molecular Weight
- 323.3480
- Inchikey
- XBZPCDCYDZGHSV-CQSZACIVSA-N
- Inchi
- InChI=1S/C19H17NO4/c1-22-19(21)20-7-6-12-9-15-18(24-10-23-15)17-13-5-3-2-4-11(13)8-14(20)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m1/s1
- Isomeric Smiles
- COC(=O)N1CCC2=CC3=C(C4=C2[C@H]1CC5=CC=CC=C54)OCO3
- Cas Id
- Ob Score
- Mol Logp
- 3.3040
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Romucosine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Romucosine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
romucosine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
181718-71-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
181718-71-8
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401318420
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401318420
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (12R)-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1(20),2(6),7,14,16,18-hexaene-11-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (12R)-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1(20),2(6),7,14,16,18-hexaene-11-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
181718-71-8DTXSID401318420methyl (12R)-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1(20),2(6),7,14,16,18-hexaene-11-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042396
Tcmid
18885
Pub Chem
1073468785249564
Tcmbank
TCMBANKIN045540
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H17NO4/c1-22-19(21)20-7-6-12-9-15-18(24-10-23-15)17-13-5-3-2-4-11(13)8-14(20)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m1/s1
Mol Wt
323.3480000000001
Smiles
COC(=O)N1CCC2=CC3=C(C4=C2C1CC5=CC=CC=C54)OCO3
Mol Log P
3.304000000000002
In Ch Ikey
XBZPCDCYDZGHSV-CQSZACIVSA-N
Mol2 Path
/TCM_database/2007_3d_all/18900.mol2
Reference
1521
Num Hdonors
0
Drug Likeness
0.746
Num Hacceptors
4
Isomeric Smiles
COC(=O)N1CCC2=CC3=C(C4=C2[C@H]1CC5=CC=CC=C54)OCO3
Canonical Smiles
COC(=O)N1CCC2=CC3=C(C4=C2C1CC5=CC=CC=C54)OCO3
Herb Alias Names
181718-71-8methyl (12R)-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1(20),2(6),7,14,16,18-hexaene-11-carboxylatemethyl (12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-11-carboxylateDTXSID401318420
Molecular Weight
323.3 g/mol
Molecular Formula
C19H17NO4
Molecular Formula
C19H17NO4
Num Rotatable Bonds
0