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
- 19148
- Core Entity Id
- 24462
- Source Entity Count
- 1
- Preferred Name
- Fenfangjine a
- Name En
- Pubchem Id
- 102121497
- Smiles Canonical
- CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CC[N+]6(C)[O-])OC)OC)OC)OC
- Molecular Formula
- C38H42N2O7
- Molecular Weight
- 638.7610
- Inchikey
- OPXQVWKPFYXUQZ-JIFZTULISA-N
- Inchi
- InChI=1S/C38H42N2O7/c1-39-15-13-25-20-32(43-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)46-33-19-24(9-12-31(33)42-3)18-30-36-26(14-16-40(30,2)41)21-35(44-5)37(45-6)38(36)47-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29?,30-,40?/m0/s1
- Isomeric Smiles
- CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CC[N+]6(C)[O-])OC)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 7.1750
- Num H Donors
- 0
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1720
- Polar Surface Area
- 76.0000
- Molecular Volume
- 443.0000
- Alogp
- 6.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fenfangjine A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Fenfangjine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fenfangjine A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Fenfangjine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fenfangjine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
fenfangjine a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-15-oxido-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-15-oxido-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229117
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229117
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetrandrine-2'-N-beta-oxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tetrandrine-2-N-beta-oxide
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-15-oxido-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaeneCHEBI:229117Tetrandrine-2'-N-beta-oxideTetrandrine-2-N-beta-oxide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026432
Tcmid
7752
Sym Map
SMIT15389
Pub Chem
1021214975317331
Tcmbank
TCMBANKIN046299TCMBANKIN021935
Etcm Ingredient
Fenfangjine ATetrandrine-2'-N-beta-oxide
Itcmdb Generated
ITX-INGREDIENT-A3A061DB8E73ITX-INGREDIENT-2483B10A286FITX-INGREDIENT-ED1EB0B4EF79
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
6
In Ch I
InChI=1S/C38H42N2O7/c1-39-15-13-25-20-32(43-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)46-33-19-24(9-12-31(33)42-3)18-30-36-26(14-16-40(30,2)41)21-35(44-5)37(45-6)38(36)47-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29?,30-,40?/m0/s1
Mol Wt
638.7610000000003
Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CC[N+]6(C)[O-])OC)OC)OC)OC
37 Flag
37
C Count
38
Mol Log P
7.17500000000001
N Count
2
O Count
7
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
OPXQVWKPFYXUQZ-JIFZTULISA-N
Suppress
0
Tcm Name
黄耆
Tcm Name2
膜荚黄耆Astragalus membranaceus
Mol2 Path
/TCM_database/2003_3d_all/3059.mol2
Reference
2
Num Hdonors
0
Tcm Name En
Astragalus root
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Num H Donors
0
Drug Likeness
0.172
Num Hacceptors
8
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Isomeric Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CC[N+]6(C)[O-])OC)OC)OC)OC
Num H Acceptors
8
Canonical Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CC[N+]6(C)[O-])OC)OC)OC)OC
Herb Alias Names
CHEBI:229117(14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-15-oxido-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
Molecular Weight
638.300
Molecular Volume
443
Molecular Weight
638.7 g/mol
Molecule Formula
C38H42N2O7
Molecular Formula
C38H42N2O7
Molecular Formula
C38H42N2O7
Molecular Formula
C38H42N2O7
Num Rotatable Bonds
4
Num Rotatable Bonds
4
Molecular Polar Surface Area
76
Fda Maximum Daily Dose (Fdamdd)
0.986
Quantitative Estimate Of Drug Likeness（Qed）
0.172