Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26518
- Core Entity Id
- 32664
- Source Entity Count
- 1
- Preferred Name
- Mitraphylline
- Name En
- Pubchem Id
- 94160
- Smiles Canonical
- CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
- Molecular Formula
- C21H24N2O4
- Molecular Weight
- 368.4330
- Inchikey
- JMIAZDVHNCCPDM-DAFCLMLCSA-N
- Inchi
- InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
- Cas Id
- Ob Score
- Mol Logp
- 2.0625
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mitraphylline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mitraphylline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mitraphylline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
mitraphylline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1H9SRL2456
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H9SRL2456
Role
alias
Source
HERB_v2
Preferred
No
Name
509-80-8
Role
alias
Source
HERB_v2
Preferred
No
Name
509-80-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ajmalicine oxindole B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ajmalicine oxindole B
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 208-106-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 208-106-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Mitraphilline
Role
alias
Source
HERB_v2
Preferred
No
Name
Mitraphilline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mitraphyllin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mitraphyllin
Role
alias
Source
HERB_v2
Preferred
No
Name
Rubradinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rubradinin
Role
alias
Source
HERB_v2
Preferred
No
Name
Rubradinine
Role
alias
Source
HERB_v2
Preferred
No
Name
Rubradinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-1H9SRL2456
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-1H9SRL2456
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1H9SRL2456509-80-8Ajmalicine oxindole BEINECS 208-106-0MitraphillineMitraphyllinRubradininRubradinineUNII-1H9SRL2456
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035590
Npass
NPC298851
Tcmid
14881
Pub Chem
94160
Tcmbank
TCMBANKIN018290
Etcm Ingredient
Mitraphylline
Itcmdb Generated
ITX-INGREDIENT-114057361CDC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21+/m0/s1
Mol Wt
368.433
Smiles
CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
Mol Log P
2.0625
In Ch Ikey
JMIAZDVHNCCPDM-DAFCLMLCSA-N
Num Hdonors
1
Drug Likeness
0.769
Num Hacceptors
5
Isomeric Smiles
C[C@H]1[C@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
Canonical Smiles
CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
Herb Alias Names
509-80-8MitraphillineMitraphyllinRubradinineAjmalicine oxindole BRubradininUNII-1H9SRL24561H9SRL2456EINECS 208-106-0
Molecular Weight
370.190
Molecular Weight
368.4 g/mol
Molecular Formula
C21H26N2O4
Molecular Formula
C21H24N2O4
Molecular Formula
C21H24N2O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.897
Quantitative Estimate Of Drug Likeness（Qed）
0.764