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
- 30883
- Core Entity Id
- 37511
- Source Entity Count
- 1
- Preferred Name
- Pseudomorphine
- Name En
- Pubchem Id
- 5488907
- Smiles Canonical
- CN1CCC23C4C1CC5=CC(=C(C(=C52)OC3C(C=C4)O)O)C6=C(C7=C8C(=C6)CC9C1C8(CCN9C)C(O7)C(C=C1)O)O
- Molecular Formula
- C34H36N2O6
- Molecular Weight
- 568.6700
- Inchikey
- FOJYFDFNGPRXDR-SQILNHJXSA-N
- Inchi
- InChI=1S/C34H36N2O6/c1-35-9-7-33-19-3-5-23(37)31(33)41-29-25(33)15(13-21(19)35)11-17(27(29)39)18-12-16-14-22-20-4-6-24(38)32-34(20,8-10-36(22)2)26(16)30(42-32)28(18)40/h3-6,11-12,19-24,31-32,37-40H,7-10,13-14H2,1-2H3/t19-,20-,21+,22+,23-,24-,31-,32-,33-,34-/m0/s1
- Isomeric Smiles
- CN1CC[C@]23[C@@H]4[C@H]1CC5=CC(=C(C(=C52)O[C@H]3[C@H](C=C4)O)O)C6=C(C7=C8C(=C6)C[C@@H]9[C@H]1[C@]8(CCN9C)[C@@H](O7)[C@H](C=C1)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.3766
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pseudomorphine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pseudomorphine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pseudomorphine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
pseudomorphine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
125-24-6
Role
alias
Source
HERB_v2
Preferred
No
Name
125-24-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2'-Bimorphine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2'-Dehydrobimorphine
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2'-Dehydrobimorphine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2'Bimorphine
Role
alias
Source
HERB_v2
Preferred
No
Name
AEZ78QX2G7
Role
alias
Source
HERB_v2
Preferred
No
Name
AEZ78QX2G7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxydimorphine
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxydimorphine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pseudo Morphine (Morphine Impurity)
Role
alias
Source
HERB_v2
Preferred
No
Name
Pseudo Morphine (Morphine Impurity)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pseudomorphine (C34 alkaloid)
Role
alias
Source
HERB_v2
Preferred
No
Name
Pseudomorphine (C34 alkaloid)
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-AEZ78QX2G7
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-AEZ78QX2G7
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
125-24-62,2'-Bimorphine2,2'-Dehydrobimorphine2,2'BimorphineAEZ78QX2G7OxydimorphinePseudo Morphine (Morphine Impurity)Pseudomorphine (C34 alkaloid)UNII-AEZ78QX2G7
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041059
Npass
NPC23347
Tcmid
18038
Pub Chem
5488907
Tcmbank
TCMBANKIN026380
Etcm Ingredient
Pseudomorphine
Itcmdb Generated
ITX-INGREDIENT-E176F0FD5F53
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H36N2O6/c1-35-9-7-33-19-3-5-23(37)31(33)41-29-25(33)15(13-21(19)35)11-17(27(29)39)18-12-16-14-22-20-4-6-24(38)32-34(20,8-10-36(22)2)26(16)30(42-32)28(18)40/h3-6,11-12,19-24,31-32,37-40H,7-10,13-14H2,1-2H3/t19-,20-,21+,22+,23-,24-,31-,32-,33-,34-/m0/s1
Mol Wt
568.6700000000005
Smiles
CN1CCC23C4C1CC5=CC(=C(C(=C52)OC3C(C=C4)O)O)C6=C(C7=C8C(=C6)CC9C1C8(CCN9C)C(O7)C(C=C1)O)O
Mol Log P
2.376600000000001
In Ch Ikey
FOJYFDFNGPRXDR-SQILNHJXSA-N
Num Hdonors
4
Drug Likeness
0.389
Num Hacceptors
8
Isomeric Smiles
CN1CC[C@]23[C@@H]4[C@H]1CC5=CC(=C(C(=C52)O[C@H]3[C@H](C=C4)O)O)C6=C(C7=C8C(=C6)C[C@@H]9[C@H]1[C@]8(CCN9C)[C@@H](O7)[C@H](C=C1)O)O
Canonical Smiles
CN1CCC23C4C1CC5=CC(=C(C(=C52)OC3C(C=C4)O)O)C6=C(C7=C8C(=C6)CC9C1C8(CCN9C)C(O7)C(C=C1)O)O
Herb Alias Names
Oxydimorphine125-24-62,2'Bimorphine2,2'-DehydrobimorphineUNII-AEZ78QX2G7AEZ78QX2G72,2'-BimorphinePseudomorphine (C34 alkaloid)Pseudo Morphine (Morphine Impurity)
Molecular Weight
568.260
Molecular Weight
568.7 g/mol
Molecular Formula
C34H36N2O6
Molecular Formula
C34H36N2O6
Molecular Formula
C34H36N2O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.913
Quantitative Estimate Of Drug Likeness（Qed）
0.389