Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2294
- Core Entity Id
- 5737
- Source Entity Count
- 1
- Preferred Name
- (+)-2-northalrugosine
- Name En
- Pubchem Id
- 13890733
- Smiles Canonical
- CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6)OC)O)OC)OC
- Molecular Formula
- C36H38N2O6
- Molecular Weight
- 594.7080
- Inchikey
- VPIWCSVVIJIYRD-IZLXSDGUSA-N
- Inchi
- InChI=1S/C36H38N2O6/c1-38-14-12-23-18-30(41-3)32-20-26(23)28(38)16-21-5-8-25(9-6-21)43-31-17-22(7-10-29(31)40-2)15-27-34-24(11-13-37-27)19-33(42-4)35(39)36(34)44-32/h5-10,17-20,27-28,37,39H,11-16H2,1-4H3/t27-,28+/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)O)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 6.5172
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-2-Northalrugosine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-2-northalrugosine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-2-northalrugosine
Role
preferred
Source
itcmdb_public
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
CHEMBL449198
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL449198
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
治理千金藤ZHI LI QIAN JIN TENGErect Stephania*CHEMBL449198
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006148
Npass
NPC82457
Tcmid
15795
Pub Chem
13890733
Tcmbank
TCMBANKIN039501
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H38N2O6/c1-38-14-12-23-18-30(41-3)32-20-26(23)28(38)16-21-5-8-25(9-6-21)43-31-17-22(7-10-29(31)40-2)15-27-34-24(11-13-37-27)19-33(42-4)35(39)36(34)44-32/h5-10,17-20,27-28,37,39H,11-16H2,1-4H3/t27-,28+/m1/s1
Mol Wt
594.7080000000004
Mol Log P
6.51720000000001
In Ch Ikey
VPIWCSVVIJIYRD-IZLXSDGUSA-N
Tcm Name
治理千金藤
Tcm Name2
ZHI LI QIAN JIN TENG
Mol2 Path
/TCM_database/2007_3d_all/15804.mol2
Reference
2750, 2728
Num Hdonors
2
Tcm Name En
Erect Stephania*
Drug Likeness
0.278
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)O)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)O)OC)OC
Herb Alias Names
CHEMBL449198
Molecular Weight
594.7 g/mol
Molecular Formula
C36H38N2O6
Num Rotatable Bonds
3