ITCMDBv1
IngredientID 14723

Cissampareine

C37H38N2O6

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14723
Core Entity Id
19528
Source Entity Count
1
Preferred Name
Cissampareine
Name En
Pubchem Id
254905
Smiles Canonical
CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(COC5=C(C=C6CCN=C(C6=C5O)CC7=CC=C(O3)C=C7)OC)C=C4)OC)OC
Molecular Formula
C37H38N2O6
Molecular Weight
606.7190
Inchikey
CXLYPEWFHWCEFN-GDLZYMKVSA-N
Inchi
InChI=1S/C37H38N2O6/c1-39-16-14-26-20-31(42-3)36(43-4)37-33(26)29(39)18-23-5-7-24(8-6-23)21-44-35-30(41-2)19-25-13-15-38-28(32(25)34(35)40)17-22-9-11-27(45-37)12-10-22/h5-12,19-20,29,40H,13-18,21H2,1-4H3/t29-/m1/s1
Isomeric Smiles
CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(COC5=C(C=C6CCN=C(C6=C5O)CC7=CC=C(O3)C=C7)OC)C=C4)OC)OC
Cas Id
32728-54-4
Ob Score
9.2290
Mol Logp
6.4623
Num H Donors
1
Num H Acceptors
8
Num Rotatable Bonds
3
Drug Likeness
0.2870
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Cissampareine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cissampareine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cissampareine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cissampareine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cissampareine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(16R)-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo(22.6.2.23,6.218,21.18,12.027,31.016,35)heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaen-32-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(16R)-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaen-32-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
32728-54-4
Role
alias
Source
HERB_v2
Preferred
No
Name
32728-54-4
Role
alias
Source
TCMBank
Preferred
No
Name
32728-54-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Antibiotic from Cissampelos pareira
Role
alias
Source
itcmdb_public
Preferred
No
Name
Antibiotic from Cissampelos pareira
Role
alias
Source
HERB_v2
Preferred
No
Name
Antibiotic from Cissampelos pareira
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2063771
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2063771
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2063771
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-79640
Role
alias
Source
TCMBank
Preferred
No
Name
NSC79640
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC79640
Role
alias
Source
itcmdb_public
Preferred
No
Name
Warifteine 7''-methyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
cissampareine
Role
alias
Source
TCMBank
Preferred
No
Name
锡生藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI SHENG TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common CissampeIos
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(16R)-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo(22.6.2.23,6.218,21.18,12.027,31.016,35)heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaen-32-ol(16R)-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaen-32-ol32728-54-4Antibiotic from Cissampelos pareiraCHEMBL2063771NSC-79640NSC79640Warifteine 7''-methyl ether锡生藤XI SHENG TENGCommon CissampeIos

Cross References

Trusted external identifiers retained for this final record.

Cas
32728-54-4
Herb
HBIN020931
Tcmid
3748
Tcmsp
MOL002354
Sym Map
SMIT04610SMIT14685
Tcm Id
19796221375295
Pub Chem
254905
Tcmbank
TCMBANKIN033755TCMBANKIN055439
Etcm Ingredient
Cissampareine
Itcmdb Generated
ITX-INGREDIENT-817A05676BD1ITX-INGREDIENT-AE0F45D17880

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C37H38N2O6/c1-39-16-14-26-20-31(42-3)36(43-4)37-33(26)29(39)18-23-5-7-24(8-6-23)21-44-35-30(41-2)19-25-13-15-38-28(32(25)34(35)40)17-22-9-11-27(45-37)12-10-22/h5-12,19-20,29,40H,13-18,21H2,1-4H3/t29-/m1/s1
Mol Wt
606.7190000000003
Cas Id
32728-54-4
Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(COC5=C(C=C6CCN=C(C6=C5O)CC7=CC=C(O3)C=C7)OC)C=C4)OC)OC
Mol Log P
6.462300000000009
Version
v1,v2
In Ch Ikey
CXLYPEWFHWCEFN-GDLZYMKVSA-N
Ob Score
9.2299.229399.229390041
Suppress
1
Tcm Name
锡生藤
Tcm Name2
XI SHENG TENG
Mol2 Path
/TCM_database/2003_3d_all/1463.mol2
Reference
5, 6, 658
Num Hdonors
1
Tcm Name En
Common CissampeIos
Drug Likeness
0.287
Num Hacceptors
8
Isomeric Smiles
CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(COC5=C(C=C6CCN=C(C6=C5O)CC7=CC=C(O3)C=C7)OC)C=C4)OC)OC
Molecule Weight
606.77
Canonical Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(COC5=C(C=C6CCN=C(C6=C5O)CC7=CC=C(O3)C=C7)OC)C=C4)OC)OC
Herb Alias Names
NSC79640NSC-7964032728-54-4Antibiotic from Cissampelos pareira(16R)-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo(22.6.2.23,6.218,21.18,12.027,31.016,35)heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaen-32-ol(16R)-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaen-32-olCHEMBL2063771
Molecular Weight
606.270
Molecular Weight
606.71
Molecule Formula
C37H38N2O6
Molecular Formula
C37H38N2O6
Molecular Formula
C37H38N2O6
Molecular Formula
C37H38N2O6
Num Rotatable Bonds
3
Link Ingredient Id
4610.0
Fda Maximum Daily Dose (Fdamdd)
0.940
Quantitative Estimate Of Drug Likeness（Qed）
0.287