Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35100
- Core Entity Id
- 42199
- Source Entity Count
- 1
- Preferred Name
- Thalisamine
- Name En
- Pubchem Id
- 44711909
- Smiles Canonical
- CN1CCC2=C3C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C=C7CCN6)OC)OC3=C(C(=C2OC)OC)OC)C=C5
- Molecular Formula
- C38H42N2O7
- Molecular Weight
- 638.7610
- Inchikey
- JFOOZQIJNIJCOW-VMPREFPWSA-N
- Inchi
- InChI=1S/C38H42N2O7/c1-40-16-14-26-34-29(40)18-23-9-12-30(41-2)32(19-23)46-25-10-7-22(8-11-25)17-28-27-21-33(31(42-3)20-24(27)13-15-39-28)47-36(34)38(45-6)37(44-5)35(26)43-4/h7-12,19-21,28-29,39H,13-18H2,1-6H3/t28-,29-/m0/s1
- Isomeric Smiles
- CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C=C7CCN6)OC)OC3=C(C(=C2OC)OC)OC)C=C5
- Cas Id
- Ob Score
- Mol Logp
- 6.8288
- Num H Donors
- 1
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thalisamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Thalisamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thalisamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
thalisamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
AKOS002137984
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS002137984
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AKOS002137984
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046210
Tcmid
21246
Pub Chem
44711909
Tcmbank
TCMBANKIN018858
Etcm Ingredient
Thalisamine
Itcmdb Generated
ITX-INGREDIENT-690AD23A6D7E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H42N2O7/c1-40-16-14-26-34-29(40)18-23-9-12-30(41-2)32(19-23)46-25-10-7-22(8-11-25)17-28-27-21-33(31(42-3)20-24(27)13-15-39-28)47-36(34)38(45-6)37(44-5)35(26)43-4/h7-12,19-21,28-29,39H,13-18H2,1-6H3/t28-,29-/m0/s1
Mol Wt
638.7610000000003
Smiles
CN1CCC2=C3C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C=C7CCN6)OC)OC3=C(C(=C2OC)OC)OC)C=C5
Mol Log P
6.828800000000007
In Ch Ikey
JFOOZQIJNIJCOW-VMPREFPWSA-N
Num Hdonors
1
Drug Likeness
0.253
Num Hacceptors
9
Isomeric Smiles
CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C=C7CCN6)OC)OC3=C(C(=C2OC)OC)OC)C=C5
Canonical Smiles
CN1CCC2=C3C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C=C7CCN6)OC)OC3=C(C(=C2OC)OC)OC)C=C5
Herb Alias Names
AKOS002137984
Molecular Weight
652.310
Molecular Formula
C39H44N2O7
Molecular Formula
C38H42N2O7
Molecular Formula
C38H42N2O7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.995
Quantitative Estimate Of Drug Likeness（Qed）
0.223