Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39250
- Core Entity Id
- 71982
- Source Entity Count
- 1
- Preferred Name
- 1alpha,2beta,4beta-trihydroxypseudoguaian-6beta,12-olide
- Name En
- Pubchem Id
- 15550551
- Smiles Canonical
- CC1CCC2C(C3(C1(C(CC3O)O)O)C)OC(=O)C2=C
- Molecular Formula
- C15H22O5
- Molecular Weight
- 282.3360
- Inchikey
- KGOLCZJNYSVUEZ-CMVHNSQBSA-N
- Inchi
- InChI=1S/C15H22O5/c1-7-4-5-9-8(2)13(18)20-12(9)14(3)10(16)6-11(17)15(7,14)19/h7,9-12,16-17,19H,2,4-6H2,1,3H3/t7-,9-,10-,11+,12+,14-,15-/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1([C@@H](C[C@@H]3O)O)O)C)OC(=O)C2=C
- Cas Id
- Ob Score
- Mol Logp
- 0.3770
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1alpha,2beta,4beta-trihydroxypseudoguaian-6beta,12-olide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1alpha,2beta,4beta-trihydroxypseudoguaian-6beta,12-olide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002275
Tcmid
21826
Pub Chem
15550551
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H22O5/c1-7-4-5-9-8(2)13(18)20-12(9)14(3)10(16)6-11(17)15(7,14)19/h7,9-12,16-17,19H,2,4-6H2,1,3H3/t7-,9-,10-,11+,12+,14-,15-/m0/s1
Mol Wt
282.3360000000001
Mol Log P
0.3770000000000002
In Ch Ikey
KGOLCZJNYSVUEZ-CMVHNSQBSA-N
Num Hdonors
3
Drug Likeness
0.441
Num Hacceptors
5
Isomeric Smiles
C[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1([C@@H](C[C@@H]3O)O)O)C)OC(=O)C2=C
Canonical Smiles
CC1CCC2C(C3(C1(C(CC3O)O)O)C)OC(=O)C2=C
Molecular Formula
C15H22O5
Num Rotatable Bonds
0