Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27256
- Core Entity Id
- 33480
- Source Entity Count
- 1
- Preferred Name
- N-demethylthalistyline
- Name En
- Pubchem Id
- 5316527
- Smiles Canonical
- CN1CCC2=C(C3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C(=C7CCN6C)OC)OC)OC)OC)OCO3)OC
- Molecular Formula
- C40H46N2O8
- Molecular Weight
- 682.8140
- Inchikey
- NUOHHDAPZZRIHO-JYUUXGOASA-N
- Inchi
- InChI=1S/C40H46N2O8/c1-41-17-15-28-30(22-36-40(38(28)46-6)49-23-48-36)31(41)18-24-8-11-26(12-9-24)50-34-20-25(10-13-33(34)43-3)19-32-29-21-35(44-4)39(47-7)37(45-5)27(29)14-16-42(32)2/h8-13,20-22,31-32H,14-19,23H2,1-7H3/t31?,32-/m0/s1
- Isomeric Smiles
- CN1CCC2=C(C(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC4=CC=C(C=C4)CC5C6=CC7=C(C(=C6CCN5C)OC)OCO7)OC)OC)OC
- Cas Id
- 28872-28-8
- Ob Score
- 26.5088
- Mol Logp
- 6.7940
- Num H Donors
- 0
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.1690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-Demethylthalistyline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-Demethylthalistyline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-demethylthalistyline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-demethylthalistyline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N-demethylthalistyline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
n-demethylthalistyline
Role
alias
Source
TCMBank
Preferred
No
Cross References
Trusted external identifiers retained for this final record.
Cas
28872-28-8
Herb
HBIN036493
Npass
NPC159195
Tcmid
5099
Tcmsp
MOL008825
Sym Map
SMIT10047
Tcm Id
2123721238240224902
Pub Chem
5316527
Tcmbank
TCMBANKIN019859
Etcm Ingredient
N-Demethylthalistyline
Itcmdb Generated
ITX-INGREDIENT-D762CB22B88F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C40H46N2O8/c1-41-17-15-28-30(22-36-40(38(28)46-6)49-23-48-36)31(41)18-24-8-11-26(12-9-24)50-34-20-25(10-13-33(34)43-3)19-32-29-21-35(44-4)39(47-7)37(45-5)27(29)14-16-42(32)2/h8-13,20-22,31-32H,14-19,23H2,1-7H3/t31?,32-/m0/s1
Mol Wt
682.8140000000003
Cas Id
28872-28-8
Smiles
CN1CCC2=C(C3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C(=C7CCN6C)OC)OC)OC)OC)OCO3)OC
Mol Log P
6.794000000000009
Version
v1,v2
In Ch Ikey
NUOHHDAPZZRIHO-JYUUXGOASA-N
Ob Score
26.5087958226.50879626.509
Suppress
0
Num Hdonors
0
Drug Likeness
0.169
Num Hacceptors
10
Isomeric Smiles
CN1CCC2=C(C(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC4=CC=C(C=C4)CC5C6=CC7=C(C(=C6CCN5C)OC)OCO7)OC)OC)OC
Molecule Weight
682.88
Canonical Smiles
CN1CCC2=C(C3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C(=C7CCN6C)OC)OC)OC)OC)OCO3)OC
Molecular Weight
682.330
Molecular Weight
278.43
Molecular Formula
C40H46N2O8
Molecular Formula
C18H30O2
Molecular Formula
C40H46N2O8
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.990
Quantitative Estimate Of Drug Likeness（Qed）
0.169