Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 7Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27746
- Core Entity Id
- 34022
- Source Entity Count
- 1
- Preferred Name
- N-methylphoebine
- Name En
- Pubchem Id
- 101731569
- Smiles Canonical
- c1(OC([H])([H])[H])c(OC([H])([H])C([H])([H])[H])c2c([C@]([H])(C([H])([H])c(c([H])c(O)c(C([H])([H])O)c3[H])c34)N(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])c4c1OC([H])([H])C([H])([H])[H]
- Molecular Formula
- C22H26NO5+
- Molecular Weight
- 384.4520
- Inchikey
- ILECZDAKLWPWPE-HNNXBMFYSA-N
- Inchi
- InChI=1S/C22H26NO5/c1-23(2)7-6-13-18-15(23)8-12-9-16-17(28-11-27-16)10-14(12)19(18)21(25-4)22(26-5)20(13)24-3/h9-10,15H,6-8,11H2,1-5H3/q+1/t15-/m0/s1
- Isomeric Smiles
- C[N+]1(CCC2=C3[C@@H]1CC4=CC5=C(C=C4C3=C(C(=C2OC)OC)OC)OCO5)C
- Cas Id
- Ob Score
- 7.4650
- Mol Logp
- 3.3378
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7600
- Polar Surface Area
- 68.0000
- Molecular Volume
- 301.0000
- Alogp
- 3.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-Methylphoebine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
N-Methylphoebine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-methylphoebine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-methylphoebine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
n-methylphoebine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
n-methylphoebine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
黄柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Phellodendron chinense
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黄柏Phellodendron chinense2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037114
Npass
NPC194283
Tcmid
14666
Tcmsp
MOL006406
Sym Map
SMIT08031
Pub Chem
101731569
Tcmbank
TCMBANKIN046722
Etcm Ingredient
n-methylphoebine
Itcmdb Generated
ITX-INGREDIENT-31C03DFB016A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
3
In Ch I
InChI=1S/C22H26NO5/c1-23(2)7-6-13-18-15(23)8-12-9-16-17(28-11-27-16)10-14(12)19(18)21(25-4)22(26-5)20(13)24-3/h9-10,15H,6-8,11H2,1-5H3/q+1/t15-/m0/s1
Mol Wt
384.4520000000002
Smiles
c1(OC([H])([H])[H])c(OC([H])([H])C([H])([H])[H])c2c([C@]([H])(C([H])([H])c(c([H])c(O)c(C([H])([H])O)c3[H])c34)N(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])c4c1OC([H])([H])C([H])([H])[H]
37 Flag
37
C Count
24
Mol Log P
3.337800000000001
N Count
1
O Count
5
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
ILECZDAKLWPWPE-HNNXBMFYSA-N
Ob Score
7.4657.4651927.46519231
Suppress
0
Tcm Name
黄柏
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/黄柏/structure/n-methylphoebine.mol2
Reference
3794
Num Hdonors
0
Tcm Name En
Phellodendron chinense
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Num H Donors
3
Drug Likeness
0.76
Num Hacceptors
5
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Isomeric Smiles
C[N+]1(CCC2=C3[C@@H]1CC4=CC5=C(C=C4C3=C(C(=C2OC)OC)OC)OCO5)C
Molecule Weight
414.57
Num H Acceptors
5
Canonical Smiles
C[N+]1(CCC2=C3C1CC4=CC5=C(C=C4C3=C(C(=C2OC)OC)OC)OCO5)C
Molecular Weight
384.180
Molecular Volume
301
Molecular Weight
416
Molecular Formula
C22H26NO5+
Molecular Formula
C24H32NO5
Molecular Formula
C22H26NO5+
Num Rotatable Bonds
3
Num Rotatable Bonds
6
Molecular Polar Surface Area
68
Fda Maximum Daily Dose (Fdamdd)
0.948
Quantitative Estimate Of Drug Likeness（Qed）
0.760