ITCMDBv1
IngredientID 34563

Tatsirine

C40H48N6O10

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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
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34563
Core Entity Id
41612
Source Entity Count
1
Preferred Name
Tatsirine
Name En
Pubchem Id
90474455
Smiles Canonical
CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2C(C3=CC=C(C=C3)OC4=C(C=CC(=C4)CC(C(=O)N1)N(C2=O)C)O)O)C)C)CC5=CC=C(C=C5)OC)C)C
Molecular Formula
C40H48N6O10
Molecular Weight
772.8560
Inchikey
TWOWSRSKGJSZHZ-IZUQMIDASA-N
Inchi
InChI=1S/C40H48N6O10/c1-21-35(49)42-22(2)38(52)44(4)29(18-24-8-13-27(55-7)14-9-24)37(51)43-23(3)39(53)46(6)33-34(48)26-11-15-28(16-12-26)56-32-20-25(10-17-31(32)47)19-30(36(50)41-21)45(5)40(33)54/h8-17,20-23,29-30,33-34,47-48H,18-19H2,1-7H3,(H,41,50)(H,42,49)(H,43,51)/t21-,22+,23+,29-,30-,33-,34+/m0/s1
Isomeric Smiles
C[C@H]1C(=O)N[C@@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)N([C@H]2[C@@H](C3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)O)O)C)C)CC5=CC=C(C=C5)OC)C)C
Cas Id
Ob Score
Mol Logp
1.0340
Num H Donors
5
Num H Acceptors
10
Num Rotatable Bonds
3
Drug Likeness
0.2560
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Tatsirine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tatsirine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tatsirine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
康定翠雀花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KANG DING CUI QUE HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kangting Larkspur
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
SCHEMBL17037966
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17037966
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

康定翠雀花KANG DING CUI QUE HUAKangting LarkspurSCHEMBL17037966

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN045575
Tcmid
20713
Pub Chem
90474455
Tcmbank
TCMBANKIN040628

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C40H48N6O10/c1-21-35(49)42-22(2)38(52)44(4)29(18-24-8-13-27(55-7)14-9-24)37(51)43-23(3)39(53)46(6)33-34(48)26-11-15-28(16-12-26)56-32-20-25(10-17-31(32)47)19-30(36(50)41-21)45(5)40(33)54/h8-17,20-23,29-30,33-34,47-48H,18-19H2,1-7H3,(H,41,50)(H,42,49)(H,43,51)/t21-,22+,23+,29-,30-,33-,34+/m0/s1
Mol Wt
772.8560000000001
Mol Log P
1.034000000000006
In Ch Ikey
TWOWSRSKGJSZHZ-IZUQMIDASA-N
Tcm Name
康定翠雀花
Tcm Name2
KANG DING CUI QUE HUA
Mol2 Path
/TCM_database/2007_3d_all/20729.mol2
Reference
660
Num Hdonors
5
Tcm Name En
Kangting Larkspur
Drug Likeness
0.256
Num Hacceptors
10
Isomeric Smiles
C[C@H]1C(=O)N[C@@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)N([C@H]2[C@@H](C3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)O)O)C)C)CC5=CC=C(C=C5)OC)C)C
Canonical Smiles
CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2C(C3=CC=C(C=C3)OC4=C(C=CC(=C4)CC(C(=O)N1)N(C2=O)C)O)O)C)C)CC5=CC=C(C=C5)OC)C)C
Herb Alias Names
SCHEMBL17037966
Molecular Formula
C40H48N6O10
Num Rotatable Bonds
3