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
- 2272
- Core Entity Id
- 5713
- Source Entity Count
- 1
- Preferred Name
- (+)-2-n-methyltetrandrine
- Name En
- Pubchem Id
- 5319785
- 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)OC)OC)OC
- Molecular Formula
- C39H45N2O6+
- Molecular Weight
- 637.7970
- Inchikey
- VCYHETOWRGYJEE-FLDQDSGZSA-N
- Inchi
- InChI=1S/C39H45N2O6/c1-40-16-14-26-21-33(43-5)35-23-29(26)30(40)18-24-8-11-28(12-9-24)46-34-20-25(10-13-32(34)42-4)19-31-37-27(15-17-41(31,2)3)22-36(44-6)38(45-7)39(37)47-35/h8-13,20-23,30-31H,14-19H2,1-7H3/q+1/t30?,31-/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)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 7.3070
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-2-N-Methyltetrandrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-2-N-Methyltetrandrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-2-n-methyltetrandrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-2-n-methyltetrandrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-2-n-methyltetrandrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(14S)-9,20,21,25-tetramethoxy-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-dodecaene
Role
alias
Source
HERB_v2
Preferred
No
Name
(14S)-9,20,21,25-tetramethoxy-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-dodecaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228928
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228928
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(14S)-9,20,21,25-tetramethoxy-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-dodecaeneCHEBI:228928
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006124
Npass
NPC160508
Tcmid
14745
Sym Map
SMIT16720
Pub Chem
5319785
Tcmbank
TCMBANKIN006526
Etcm Ingredient
(+)-2-N-Methyltetrandrine
Itcmdb Generated
ITX-INGREDIENT-22B580602B68
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C39H45N2O6/c1-40-16-14-26-21-33(43-5)35-23-29(26)30(40)18-24-8-11-28(12-9-24)46-34-20-25(10-13-32(34)42-4)19-31-37-27(15-17-41(31,2)3)22-36(44-6)38(45-7)39(37)47-35/h8-13,20-23,30-31H,14-19H2,1-7H3/q+1/t30?,31-/m0/s1
Mol Wt
637.7970000000004
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)OC)OC)OC
Mol Log P
7.307000000000011
Version
v1,v2
In Ch Ikey
VCYHETOWRGYJEE-FLDQDSGZSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.218
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)OC)OC)OC
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)OC)OC)OC
Herb Alias Names
CHEBI:228928(14S)-9,20,21,25-tetramethoxy-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-dodecaene
Molecular Weight
637.330
Molecular Formula
C39H45N2O6+
Molecular Formula
C39H45N2O6+
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.993
Quantitative Estimate Of Drug Likeness（Qed）
0.218