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
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20288
- Core Entity Id
- 25731
- Source Entity Count
- 1
- Preferred Name
- Glaucocalactone
- Name En
- Glaucocalactone
- Pubchem Id
- 101536713
- Smiles Canonical
- CC(=O)OC1C(=C)C2CC3C4C1(C2)COC5C4(C(C(=O)O3)C(CC5)(C)C)C
- Molecular Formula
- C22H30O5
- Molecular Weight
- 374.4770
- Inchikey
- XFXGADSOTTWPLR-TYIYJBEHSA-N
- Inchi
- InChI=1S/C22H30O5/c1-11-13-8-14-16-21(5)15(6-7-20(3,4)17(21)19(24)27-14)25-10-22(16,9-13)18(11)26-12(2)23/h13-18H,1,6-10H2,2-5H3/t13-,14-,15+,16+,17-,18+,21+,22+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C(=C)[C@@H]2C[C@@H]3[C@@H]4[C@]1(C2)CO[C@@H]5[C@@]4([C@H](C(=O)O3)C(CC5)(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.2672
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glaucocalactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glaucocalactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
glaucocalactone
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027877
Tcmid
8513
Pub Chem
101536713
Tcmbank
TCMBANKIN049700
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H30O5/c1-11-13-8-14-16-21(5)15(6-7-20(3,4)17(21)19(24)27-14)25-10-22(16,9-13)18(11)26-12(2)23/h13-18H,1,6-10H2,2-5H3/t13-,14-,15+,16+,17-,18+,21+,22+/m1/s1
Mol Wt
374.4770000000002
Smiles
CC(=O)OC1C(=C)C2CC3C4C1(C2)COC5C4(C(C(=O)O3)C(CC5)(C)C)C
Mol Log P
3.267200000000002
In Ch Ikey
XFXGADSOTTWPLR-TYIYJBEHSA-N
Mol2 Path
/TCM_database/2007_3d_all/08514.mol2
Reference
4067
Num Hdonors
0
Drug Likeness
0.521
Num Hacceptors
5
Isomeric Smiles
CC(=O)O[C@H]1C(=C)[C@@H]2C[C@@H]3[C@@H]4[C@]1(C2)CO[C@@H]5[C@@]4([C@H](C(=O)O3)C(CC5)(C)C)C
Canonical Smiles
CC(=O)OC1C(=C)C2CC3C4C1(C2)COC5C4(C(C(=O)O3)C(CC5)(C)C)C
Molecular Weight
374.5 g/mol
Molecular Formula
C22H30O5
Molecular Formula
C22H30O5
Num Rotatable Bonds
1