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
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23068
- Core Entity Id
- 28829
- Source Entity Count
- 1
- Preferred Name
- Isotrilobine-n-2-oxide
- Name En
- Pubchem Id
- 5318682
- Smiles Canonical
- CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(O3)C=C8CC[N+]7(C)[O-])O4)OC)OC
- Molecular Formula
- C36H36N2O6
- Molecular Weight
- 592.6920
- Inchikey
- YSJFSRXIDTYKBR-BUTKOEAPSA-N
- Inchi
- InChI=1S/C36H36N2O6/c1-37-13-11-24-19-33(41-4)35-36-34(24)27(37)15-21-5-8-25(9-6-21)42-30-17-22(7-10-29(30)40-3)16-28-26-20-32(44-36)31(43-35)18-23(26)12-14-38(28,2)39/h5-10,17-20,27-28H,11-16H2,1-4H3/t27?,28-,38?/m0/s1
- Isomeric Smiles
- CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@H]7C8=CC(=C(O3)C=C8CC[N+]7(C)[O-])O4)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 7.2635
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.1580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isotrilobine-N-2-oxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isotrilobine-n-2-oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isotrilobine-n-2-oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isotrilobine-n-2-oxide
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031324
Npass
NPC256005
Tcmid
31390
Pub Chem
5318682
Tcmbank
TCMBANKIN042381
Etcm Ingredient
Isotrilobine-N-2-oxide
Itcmdb Generated
ITX-INGREDIENT-E071D53C22C2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H36N2O6/c1-37-13-11-24-19-33(41-4)35-36-34(24)27(37)15-21-5-8-25(9-6-21)42-30-17-22(7-10-29(30)40-3)16-28-26-20-32(44-36)31(43-35)18-23(26)12-14-38(28,2)39/h5-10,17-20,27-28H,11-16H2,1-4H3/t27?,28-,38?/m0/s1
Mol Wt
592.6920000000003
Smiles
CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(O3)C=C8CC[N+]7(C)[O-])O4)OC)OC
Mol Log P
7.263500000000009
In Ch Ikey
YSJFSRXIDTYKBR-BUTKOEAPSA-N
Mol2 Path
/TCM_database/2003_3d_all/4556.mol2
Reference
203658
Num Hdonors
0
Drug Likeness
0.158
Num Hacceptors
7
Isomeric Smiles
CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@H]7C8=CC(=C(O3)C=C8CC[N+]7(C)[O-])O4)OC)OC
Canonical Smiles
CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(O3)C=C8CC[N+]7(C)[O-])O4)OC)OC
Molecular Weight
592.260
Molecular Formula
C36H36N2O6
Molecular Formula
C36H36N2O6
Molecular Formula
C36H36N2O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.999
Quantitative Estimate Of Drug Likeness（Qed）
0.158