Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 6Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2271
- Core Entity Id
- 5712
- Source Entity Count
- 1
- Preferred Name
- (+)-2-n-methylfangchinoline
- Name En
- Pubchem Id
- 5319655
- 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)C)OC)O)OC)OC
- Molecular Formula
- C38H43N2O6+
- Molecular Weight
- 623.7700
- Inchikey
- WMLUIAYRBBKAJC-ZSXSBBPPSA-O
- Inchi
- InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(43-5)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)42-4)18-30-36-26(14-16-40(30,2)3)21-35(44-6)37(41)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/p+1/t29?,30-/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)C)OC)O)OC)OC
- Cas Id
- Ob Score
- 7.8780
- Mol Logp
- 7.0040
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-2-N-Methylfangchinoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-2-N-Methylfangchinoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-2-N-Methylfangchinoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-2-n-methylfangchinoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-2-n-methylfangchinoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-2-n-methylfangchinoline
Role
alias
Source
TCMBank
Preferred
No
Name
(14S)-9,20,25-trimethoxy-15,15,30-trimethyl-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-dodecaen-21-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(14S)-9,20,25-trimethoxy-15,15,30-trimethyl-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-dodecaen-21-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228927
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228927
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(14S)-9,20,25-trimethoxy-15,15,30-trimethyl-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-dodecaen-21-olCHEBI:228927
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006123
Npass
NPC81463
Tcmid
14434
Tcmsp
MOL008616
Sym Map
SMIT09878SMIT16622
Pub Chem
5319655
Tcmbank
TCMBANKIN011151
Etcm Ingredient
(+)-2-N-Methylfangchinoline
Itcmdb Generated
ITX-INGREDIENT-5EF923A12EB6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(43-5)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)42-4)18-30-36-26(14-16-40(30,2)3)21-35(44-6)37(41)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/p+1/t29?,30-/m0/s1
Mol Wt
623.7700000000004
Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CC[N+]6(C)C)OC)O)OC)OC
Mol Log P
7.004000000000011
Version
v1,v2
In Ch Ikey
WMLUIAYRBBKAJC-ZSXSBBPPSA-O
Ob Score
7.8787.8780917.878091126
Suppress
1
Num Hdonors
1
Drug Likeness
0.247
Num Hacceptors
7
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)C)OC)O)OC)OC
Molecule Weight
623.83
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)C)OC)O)OC)OC
Herb Alias Names
CHEBI:228927(14S)-9,20,25-trimethoxy-15,15,30-trimethyl-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-dodecaen-21-ol
Molecular Weight
623.310
Molecular Weight
623.83
Molecular Formula
C38H43N2O6+
Molecular Formula
C38H43N2O6+
Num Rotatable Bonds
3
Link Ingredient Id
9878.0
Fda Maximum Daily Dose (Fdamdd)
0.997
Quantitative Estimate Of Drug Likeness（Qed）
0.247