Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29075
- Core Entity Id
- 35502
- Source Entity Count
- 1
- Preferred Name
- Papaverrubine b
- Name En
- Papaverrubine B
- Pubchem Id
- 12309622
- Smiles Canonical
- COC1C2=C(C=CC3=C2OCO3)C4C(O1)C5=CC(=C(C=C5CCN4)OC)OC
- Molecular Formula
- C21H23NO6
- Molecular Weight
- 385.4160
- Inchikey
- JEUAVYPZVKRQOZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H23NO6/c1-23-15-8-11-6-7-22-18-12-4-5-14-20(27-10-26-14)17(12)21(25-3)28-19(18)13(11)9-16(15)24-2/h4-5,8-9,18-19,21-22H,6-7,10H2,1-3H3
- Isomeric Smiles
- COC1C2=C(C=CC3=C2OCO3)C4C(O1)C5=CC(=C(C=C5CCN4)OC)OC
- Cas Id
- Ob Score
- 10.3027
- Mol Logp
- 3.0358
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Papaverrubine B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Papaverrubine B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Papaverrubine B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Papaverrubine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Papaverrubine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-Demethylglaudine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Demethylglaudine
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-Methylpapaverrubine D
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-Methylpapaverrubine D
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Methylporphyroxine
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-Methylporphyroxine
Role
alias
Source
HERB_v2
Preferred
No
Name
papaverrubine b
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
N-DemethylglaudineO-Methylpapaverrubine DO-Methylporphyroxine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038794
Npass
NPC135299
Tcmid
16613
Tcmsp
MOL009339
Sym Map
SMIT10484SMIT17108
Pub Chem
1230962212309624
Tcmbank
TCMBANKIN014279
Etcm Ingredient
Papaverrubine B
Itcmdb Generated
ITX-INGREDIENT-6EC161277F0F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H23NO6/c1-23-15-8-11-6-7-22-18-12-4-5-14-20(27-10-26-14)17(12)21(25-3)28-19(18)13(11)9-16(15)24-2/h4-5,8-9,18-19,21-22H,6-7,10H2,1-3H3
Mol Wt
385.4160000000002
Smiles
COC1C2=C(C=CC3=C2OCO3)C4C(O1)C5=CC(=C(C=C5CCN4)OC)OC
Mol Log P
3.035800000000001
Version
v1,v2
In Ch Ikey
JEUAVYPZVKRQOZ-UHFFFAOYSA-N
Ob Score
10.30267510.303
Suppress
1
Num Hdonors
1
Drug Likeness
0.871
Num Hacceptors
7
Isomeric Smiles
COC1C2=C(C=CC3=C2OCO3)C4C(O1)C5=CC(=C(C=C5CCN4)OC)OC
Molecule Weight
385.45
Canonical Smiles
COC1C2=C(C=CC3=C2OCO3)C4C(O1)C5=CC(=C(C=C5CCN4)OC)OC
Herb Alias Names
N-DemethylglaudineO-MethylporphyroxineO-Methylpapaverrubine D
Molecular Weight
385.150
Molecular Weight
385.4 g/mol
Molecular Formula
C21H23NO6
Molecular Formula
C21H23NO6
Molecular Formula
C21H23NO6
Num Rotatable Bonds
3
Link Ingredient Id
10484.0
Fda Maximum Daily Dose (Fdamdd)
0.942
Quantitative Estimate Of Drug Likeness（Qed）
0.871