ITCMDBv1
IngredientID 2291

(+)-2-norisotetrandrine

C37H40N2O6

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2291
Core Entity Id
5734
Source Entity Count
1
Preferred Name
(+)-2-norisotetrandrine
Name En
Pubchem Id
9960485
Smiles Canonical
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6)OC)OC)OC)OC
Molecular Formula
C37H40N2O6
Molecular Weight
608.7350
Inchikey
BIQLCSCFEQRHME-WDYNHAJCSA-N
Inchi
InChI=1S/C37H40N2O6/c1-39-15-13-24-19-31(41-3)33-21-27(24)29(39)17-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)40-2)16-28-35-25(12-14-38-28)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,38H,12-17H2,1-5H3/t28-,29+/m1/s1
Isomeric Smiles
CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6)OC)OC)OC)OC
Cas Id
Ob Score
Mol Logp
6.8202
Num H Donors
1
Num H Acceptors
8
Num Rotatable Bonds
4
Drug Likeness
0.2710
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(+)-2-Norisotetrandrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-2-norisotetrandrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-2-norisotetrandrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
治理千金藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHI LI QIAN JIN TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Erect Stephania*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-2-Norisotetrrandrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-2-Norisotetrrandrine
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,14R)-9,20,21,25-tetramethoxy-30-methyl-7,23-dioxa-15,30-diazaheptacyclo(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
(1S,14R)-9,20,21,25-tetramethoxy-30-methyl-7,23-dioxa-15,30-diazaheptacyclo[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
123930-96-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
123930-96-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL450175
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL450175
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL15085266
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15085266
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

治理千金藤ZHI LI QIAN JIN TENGErect Stephania*(+)-2-Norisotetrrandrine(1S,14R)-9,20,21,25-tetramethoxy-30-methyl-7,23-dioxa-15,30-diazaheptacyclo(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(1S,14R)-9,20,21,25-tetramethoxy-30-methyl-7,23-dioxa-15,30-diazaheptacyclo[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-dodecaene123930-96-1CHEMBL450175SCHEMBL15085266

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006145
Npass
NPC243454
Tcmid
15755
Pub Chem
9960485
Tcmbank
TCMBANKIN037325

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C37H40N2O6/c1-39-15-13-24-19-31(41-3)33-21-27(24)29(39)17-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)40-2)16-28-35-25(12-14-38-28)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,38H,12-17H2,1-5H3/t28-,29+/m1/s1
Mol Wt
608.7350000000004
Mol Log P
6.820200000000009
In Ch Ikey
BIQLCSCFEQRHME-WDYNHAJCSA-N
Tcm Name
治理千金藤
Tcm Name2
ZHI LI QIAN JIN TENG
Mol2 Path
/TCM_database/2007_3d_all/15764.mol2
Reference
2727, 2728
Num Hdonors
1
Tcm Name En
Erect Stephania*
Drug Likeness
0.271
Num Hacceptors
8
Isomeric Smiles
CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6)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=C7CCN6)OC)OC)OC)OC
Herb Alias Names
(1S,14R)-9,20,21,25-tetramethoxy-30-methyl-7,23-dioxa-15,30-diazaheptacyclo(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(1S,14R)-9,20,21,25-tetramethoxy-30-methyl-7,23-dioxa-15,30-diazaheptacyclo[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(+)-2-NorisotetrrandrineCHEMBL450175SCHEMBL15085266123930-96-1
Molecular Weight
608.7 g/mol
Molecular Formula
C37H40N2O6
Num Rotatable Bonds
4