ITCMDBv1
IngredientID 13398

Calafatimine

C38H40N2O7

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13398
Core Entity Id
18061
Source Entity Count
1
Preferred Name
Calafatimine
Name En
Pubchem Id
442184
Smiles Canonical
CN1CCC2=CC(=C(C3=C2C1CC4=C(C(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(O3)C=C76)OC)C=C5)OC)OC)OC
Molecular Formula
C38H40N2O7
Molecular Weight
636.7450
Inchikey
VQYWPFJBVAHLLO-GDLZYMKVSA-N
Inchi
InChI=1S/C38H40N2O7/c1-40-16-14-24-20-33(43-4)36(45-6)38-34(24)29(40)18-25-9-12-30(41-2)37(35(25)44-5)46-26-10-7-22(8-11-26)17-28-27-21-32(47-38)31(42-3)19-23(27)13-15-39-28/h7-12,19-21,29H,13-18H2,1-6H3/t29-/m1/s1
Isomeric Smiles
CN1CCC2=CC(=C(C3=C2[C@H]1CC4=C(C(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(O3)C=C76)OC)C=C5)OC)OC)OC
Cas Id
Ob Score
Mol Logp
6.9872
Num H Donors
0
Num H Acceptors
9
Num Rotatable Bonds
5
Drug Likeness
0.2320
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Calafatimine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Calafatimine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Calafatimine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
calafatimine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(14R)-9,20,21,25,34-pentamethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-tridecaene
Role
alias
Source
HERB_v2
Preferred
No
Name
(14R)-9,20,21,25,34-pentamethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-tridecaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
77793-42-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
77793-42-1
Role
alias
Source
HERB_v2
Preferred
No
Name
C09369
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09369
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3300
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3300
Role
alias
Source
itcmdb_public
Preferred
No
Name
Calfatimine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Calfatimine
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80331763
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80331763
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094818
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094818
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106015
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106015
Role
alias
Source
itcmdb_public
Preferred
No
Name
黄杨小檗
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG YANG XIAO BO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Box-Ieaved Barberry
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(14R)-9,20,21,25,34-pentamethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-tridecaene77793-42-1C09369CHEBI:3300CalfatimineDTXSID80331763NS00094818Q27106015黄杨小檗HUANG YANG XIAO BOBox-Ieaved Barberry

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019323
Npass
NPC137098
Tcmid
2938
Pub Chem
442184
Tcmbank
TCMBANKIN012859TCMBANKIN055307
Etcm Ingredient
Calafatimine
Itcmdb Generated
ITX-INGREDIENT-B2ADADE13A9CITX-INGREDIENT-DA2B7B775F6F

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C38H40N2O7/c1-40-16-14-24-20-33(43-4)36(45-6)38-34(24)29(40)18-25-9-12-30(41-2)37(35(25)44-5)46-26-10-7-22(8-11-26)17-28-27-21-32(47-38)31(42-3)19-23(27)13-15-39-28/h7-12,19-21,29H,13-18H2,1-6H3/t29-/m1/s1
Mol Wt
636.7450000000003
Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=C(C(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(O3)C=C76)OC)C=C5)OC)OC)OC
Mol Log P
6.987200000000009
In Ch Ikey
VQYWPFJBVAHLLO-GDLZYMKVSA-N
Tcm Name
黄杨小檗
Tcm Name2
HUANG YANG XIAO BO
Mol2 Path
/TCM_database/2003_3d_all/1084.mol2
Reference
658
Num Hdonors
0
Tcm Name En
Box-Ieaved Barberry
Drug Likeness
0.232
Num Hacceptors
9
Isomeric Smiles
CN1CCC2=CC(=C(C3=C2[C@H]1CC4=C(C(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(O3)C=C76)OC)C=C5)OC)OC)OC
Canonical Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=C(C(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(O3)C=C76)OC)C=C5)OC)OC)OC
Herb Alias Names
77793-42-1(14R)-9,20,21,25,34-pentamethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-tridecaeneC09369CalfatimineCHEBI:3300DTXSID80331763NS00094818Q27106015
Molecular Weight
636.280
Molecular Weight
636.7 g/mol
Molecular Formula
C38H40N2O7
Molecular Formula
C38H40N2O7
Molecular Formula
C38H40N2O7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.951
Quantitative Estimate Of Drug Likeness（Qed）
0.232