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
- 31993
- Core Entity Id
- 38749
- Source Entity Count
- 1
- Preferred Name
- Romucosine b
- Name En
- Pubchem Id
- 85152934
- Smiles Canonical
- COC1=C2C3=CC=CC=C3CC4C2=C(CCN4C(=O)OC)C(=C1O)Cl
- Molecular Formula
- C19H18ClNO4
- Molecular Weight
- 359.8090
- Inchikey
- FFSNCZHOAOMPLR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H18ClNO4/c1-24-18-15-11-6-4-3-5-10(11)9-13-14(15)12(16(20)17(18)22)7-8-21(13)19(23)25-2/h3-6,13,22H,7-9H2,1-2H3
- Isomeric Smiles
- COC1=C2C3=CC=CC=C3CC4C2=C(CCN4C(=O)OC)C(=C1O)Cl
- Cas Id
- Ob Score
- Mol Logp
- 3.9429
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Romucosine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Romucosine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
romucosine b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042398
Tcmid
18887
Pub Chem
85152934
Tcmbank
TCMBANKIN048406
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H18ClNO4/c1-24-18-15-11-6-4-3-5-10(11)9-13-14(15)12(16(20)17(18)22)7-8-21(13)19(23)25-2/h3-6,13,22H,7-9H2,1-2H3
Mol Wt
359.809
Smiles
COC1=C2C3=CC=CC=C3CC4C2=C(CCN4C(=O)OC)C(=C1O)Cl
Mol Log P
3.942900000000004
In Ch Ikey
FFSNCZHOAOMPLR-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/18902.mol2
Reference
1521, 5143
Num Hdonors
1
Drug Likeness
0.837
Num Hacceptors
4
Isomeric Smiles
COC1=C2C3=CC=CC=C3CC4C2=C(CCN4C(=O)OC)C(=C1O)Cl
Canonical Smiles
COC1=C2C3=CC=CC=C3CC4C2=C(CCN4C(=O)OC)C(=C1O)Cl
Molecular Weight
359.8 g/mol
Molecular Formula
C19H18ClNO4
Molecular Formula
C19H18ClNO4
Num Rotatable Bonds
1