Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 12Herb: 3Ingredient: 1Target: 12Links: 27
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35131
- Core Entity Id
- 42235
- Source Entity Count
- 1
- Preferred Name
- Thapsigargin
- Name En
- Pubchem Id
- 446378
- Smiles Canonical
- CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O
- Molecular Formula
- C34H50O12
- Molecular Weight
- 650.7620
- Inchikey
- IXFPJGBNCFXKPI-FSIHEZPISA-N
- Inchi
- InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1
- Isomeric Smiles
- CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.9279
- Num H Donors
- 2
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thapsigargin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thapsigargin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thapsigargin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Thapsigargin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Thapsia garganica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(-)-Thapsigargin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Thapsigargin
Role
alias
Source
itcmdb_public
Preferred
No
Name
67526-95-8
Role
alias
Source
HERB_v2
Preferred
No
Name
67526-95-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9516
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9516
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL96926
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL96926
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00083511
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00083511
Role
alias
Source
HERB_v2
Preferred
No
Name
THAPSIGARGIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
THAPSIGARGIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
THAPSIGARGINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
THAPSIGARGINE
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-Z96BQ26RZD
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-Z96BQ26RZD
Role
alias
Source
itcmdb_public
Preferred
No
Name
Z96BQ26RZD
Role
alias
Source
HERB_v2
Preferred
No
Name
Z96BQ26RZD
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Thapsia garganica(-)-Thapsigargin67526-95-8CHEBI:9516CHEMBL96926MFCD00083511THAPSIGARGIN [MI]THAPSIGARGINEUNII-Z96BQ26RZDZ96BQ26RZD
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046244
Npass
NPC26617
Tcmid
21263
Pub Chem
446378
Tcmbank
TCMBANKIN036918
Etcm Ingredient
Thapsigargin
Itcmdb Generated
ITX-INGREDIENT-E4900596B1D6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1
Mol Wt
650.7620000000003
Mol Log P
3.927900000000004
In Ch Ikey
IXFPJGBNCFXKPI-FSIHEZPISA-N
Tcm Name2
Thapsia garganica
Mol2 Path
/TCM_database/2007_3d_all/21279.mol2
Reference
658
Num Hdonors
2
Drug Likeness
0.097
Num Hacceptors
12
Isomeric Smiles
CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)O
Canonical Smiles
CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O
Herb Alias Names
67526-95-8(-)-ThapsigarginTHAPSIGARGINEUNII-Z96BQ26RZDZ96BQ26RZDMFCD00083511CHEBI:9516THAPSIGARGIN [MI]CHEMBL96926
Molecular Weight
650.330
Molecular Weight
650.8 g/mol
Molecular Formula
C34H50O12
Molecular Formula
C34H50O12
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.033
Quantitative Estimate Of Drug Likeness（Qed）
0.097