Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25601
- Core Entity Id
- 31650
- Source Entity Count
- 1
- Preferred Name
- (+)-manilamine
- Name En
- Pubchem Id
- 163184344
- Smiles Canonical
- CN1CCC(C(=CCO)C1)C(=C)C2=CC3=CC=CC=C3N2
- Molecular Formula
- C18H22N2O
- Molecular Weight
- 282.3870
- Inchikey
- NBQBLPKOVYSSJR-MVMZHWFQSA-N
- Inchi
- InChI=1S/C18H22N2O/c1-13(16-7-9-20(2)12-15(16)8-10-21)18-11-14-5-3-4-6-17(14)19-18/h3-6,8,11,16,19,21H,1,7,9-10,12H2,2H3/b15-8-/t16-/m1/s1
- Isomeric Smiles
- CN1CC[C@@H](/C(=C\CO)/C1)C(=C)C2=CC3=CC=CC=C3N2
- Cas Id
- Ob Score
- Mol Logp
- 3.0515
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-Manilamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-Manilamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-manilamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-manilamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
象皮木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIANG PI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Alstonia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Manilamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Manilamine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
象皮木XIANG PI MUCommon AlstoniaManilamine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034415HBIN034414
Npass
NPC95925
Tcmid
1349435062
Pub Chem
163184344101741721
Tcmbank
TCMBANKIN011706TCMBANKIN061312
Etcm Ingredient
(+)-Manilamine
Itcmdb Generated
ITX-INGREDIENT-11D9425DD388ITX-INGREDIENT-138908803C12
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H22N2O/c1-13(16-7-9-20(2)12-15(16)8-10-21)18-11-14-5-3-4-6-17(14)19-18/h3-6,8,11,16,19,21H,1,7,9-10,12H2,2H3/b15-8-/t16-/m1/s1
Mol Wt
282.3869999999999
Smiles
CN1CCC(C(=CCO)C1)C(=C)C2=CC3=CC=CC=C3N2
Mol Log P
3.051500000000001
In Ch Ikey
NBQBLPKOVYSSJR-MVMZHWFQSA-N
Tcm Name
象皮木
Tcm Name2
XIANG PI MU
Mol2 Path
/TCM_database/2007_3d_all/13501.mol2
Reference
5283
Num Hdonors
2
Tcm Name En
Common Alstonia
Drug Likeness
0.849
Num Hacceptors
2
Isomeric Smiles
CN1CC[C@@H](/C(=C\CO)/C1)C(=C)C2=CC3=CC=CC=C3N2
Canonical Smiles
CN1CCC(C(=CCO)C1)C(=C)C2=CC3=CC=CC=C3N2
Herb Alias Names
Manilamine
Molecular Weight
282.170
Molecular Weight
282.4 g/mol
Molecular Formula
C18H22N2O
Molecular Formula
C18H22N2O
Molecular Formula
C18H22N2O
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.946
Quantitative Estimate Of Drug Likeness（Qed）
0.849