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
- 27262
- Core Entity Id
- 33486
- Source Entity Count
- 1
- Preferred Name
- N-desmethylthalidezine
- Name En
- Pubchem Id
- 5316597
- Smiles Canonical
- CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6)C(=C(C(=C7O3)OC)OC)O)OC)OC
- Molecular Formula
- C37H40N2O7
- Molecular Weight
- 624.7340
- Inchikey
- QUNLCUCOOQVXQM-MBMZGMDYSA-N
- Inchi
- InChI=1S/C37H40N2O7/c1-39-15-13-23-19-30(42-3)32-20-26(23)28(39)17-21-6-9-24(10-7-21)45-31-18-22(8-11-29(31)41-2)16-27-33-25(12-14-38-27)34(40)36(43-4)37(44-5)35(33)46-32/h6-11,18-20,27-28,38,40H,12-17H2,1-5H3/t27-,28?/m0/s1
- Isomeric Smiles
- CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(CCN6)C(=C(C(=C7O3)OC)OC)O)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 6.5258
- Num H Donors
- 2
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-Desmethylthalidezine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-desmethylthalidezine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-desmethylthalidezine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
n-desmethylthalidezine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036500
Npass
NPC65401
Tcmid
5259
Tcm Id
21239240124903
Pub Chem
5316597
Tcmbank
TCMBANKIN011585
Etcm Ingredient
N-Desmethylthalidezine
Itcmdb Generated
ITX-INGREDIENT-A099513D4214
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H40N2O7/c1-39-15-13-23-19-30(42-3)32-20-26(23)28(39)17-21-6-9-24(10-7-21)45-31-18-22(8-11-29(31)41-2)16-27-33-25(12-14-38-27)34(40)36(43-4)37(44-5)35(33)46-32/h6-11,18-20,27-28,38,40H,12-17H2,1-5H3/t27-,28?/m0/s1
Mol Wt
624.7340000000004
Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6)C(=C(C(=C7O3)OC)OC)O)OC)OC
Mol Log P
6.525800000000009
In Ch Ikey
QUNLCUCOOQVXQM-MBMZGMDYSA-N
Num Hdonors
2
Drug Likeness
0.263
Num Hacceptors
9
Isomeric Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(CCN6)C(=C(C(=C7O3)OC)OC)O)OC)OC
Canonical Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6)C(=C(C(=C7O3)OC)OC)O)OC)OC
Molecular Weight
624.280
Molecular Weight
0
Molecular Formula
C37H40N2O7
Molecular Formula
C37H40N2O7
Molecular Formula
C37H40N2O7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.996
Quantitative Estimate Of Drug Likeness（Qed）
0.263