Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 233
- Core Entity Id
- 2319
- Source Entity Count
- 1
- Preferred Name
- 2',2'-n,n-dichloromethyltetrandrine
- Name En
- Pubchem Id
- 5316651
- Smiles Canonical
- C[N+]1(CCC2=C3C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(C(=C(C=C7CC[N+]6(C)CCl)OC)OC)OC3=C(C=C2)OC)OC)CCl.[Cl-].[Cl-]
- Molecular Formula
- C40H46Cl4N2O6
- Molecular Weight
- 792.6280
- Inchikey
- ZUQKPJCRRLQIPM-UHFFFAOYSA-L
- Inchi
- InChI=1S/C40H46Cl2N2O6.2ClH/c1-43(23-41)17-15-27-10-14-33(46-4)38-36(27)30(43)19-25-7-11-29(12-8-25)49-34-21-26(9-13-32(34)45-3)20-31-37-28(16-18-44(31,2)24-42)22-35(47-5)39(48-6)40(37)50-38;;/h7-14,21-22,30-31H,15-20,23-24H2,1-6H3;2*1H/q+2;;/p-2
- Isomeric Smiles
- C[N+]1(CCC2=C3C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(C(=C(C=C7CC[N+]6(C)CCl)OC)OC)OC3=C(C=C2)OC)OC)CCl.[Cl-].[Cl-]
- Cas Id
- Ob Score
- Mol Logp
- 2.5926
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2',2'-N,N-Dichloromethyltetrandrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2',2'-N,N-Dichloromethyltetrandrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2',2'-n,n-dichloromethyltetrandrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2',2'-n,n-dichloromethyltetrandrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2',2'-n,n-dichloromethyltetrandrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003742
Tcmid
5418
Sym Map
SMIT15029
Pub Chem
5316651
Tcmbank
TCMBANKIN024074
Etcm Ingredient
2',2'-N,N-Dichloromethyltetrandrine
Itcmdb Generated
ITX-INGREDIENT-925F0B98CE1C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C40H46Cl2N2O6.2ClH/c1-43(23-41)17-15-27-10-14-33(46-4)38-36(27)30(43)19-25-7-11-29(12-8-25)49-34-21-26(9-13-32(34)45-3)20-31-37-28(16-18-44(31,2)24-42)22-35(47-5)39(48-6)40(37)50-38;;/h7-14,21-22,30-31H,15-20,23-24H2,1-6H3;2*1H/q+2;;/p-2
Mol Wt
792.6280000000002
Smiles
C[N+]1(CCC2=C3C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(C(=C(C=C7CC[N+]6(C)CCl)OC)OC)OC3=C(C=C2)OC)OC)CCl.[Cl-].[Cl-]
Mol Log P
2.592600000000001
Version
v1,v2
In Ch Ikey
ZUQKPJCRRLQIPM-UHFFFAOYSA-L
Suppress
0
Num Hdonors
0
Drug Likeness
0.17
Num Hacceptors
6
Isomeric Smiles
C[N+]1(CCC2=C3C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(C(=C(C=C7CC[N+]6(C)CCl)OC)OC)OC3=C(C=C2)OC)OC)CCl.[Cl-].[Cl-]
Canonical Smiles
C[N+]1(CCC2=C3C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(C(=C(C=C7CC[N+]6(C)CCl)OC)OC)OC3=C(C=C2)OC)OC)CCl.[Cl-].[Cl-]
Molecular Weight
720.270
Molecule Formula
Cl2N2O62+
Molecular Formula
C40H46Cl2N2O6+2
Molecular Formula
Cl2N2O62+
Molecular Formula
C40H46Cl4N2O6
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
1.000
Quantitative Estimate Of Drug Likeness（Qed）
0.113