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
- 29871
- Core Entity Id
- 36385
- Source Entity Count
- 1
- Preferred Name
- Picealactone a
- Name En
- Pubchem Id
- 11162686
- Smiles Canonical
- CC(C)C1=CC2=C(C=C1)C3(CCCC4(C3=C(C2=O)OC4=O)C)C
- Molecular Formula
- C20H22O3
- Molecular Weight
- 310.3930
- Inchikey
- UKOKENMLXFNPEJ-WOJBJXKFSA-N
- Inchi
- InChI=1S/C20H22O3/c1-11(2)12-6-7-14-13(10-12)15(21)16-17-19(14,3)8-5-9-20(17,4)18(22)23-16/h6-7,10-11H,5,8-9H2,1-4H3/t19-,20-/m1/s1
- Isomeric Smiles
- CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]4(C3=C(C2=O)OC4=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.2651
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Picealactone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Picealactone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
picealactone a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
13-isopropyl-7-oxo-podocarpe-5,8,11,13-tetraen-4,6-carbolactone 12
Role
alias
Source
HERB_v2
Preferred
No
Name
13-isopropyl-7-oxo-podocarpe-5,8,11,13-tetraen-4,6-carbolactone 12
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
13-isopropyl-7-oxo-podocarpe-5,8,11,13-tetraen-4,6-carbolactone 12
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039813
Tcmid
17261
Pub Chem
11162686
Tcmbank
TCMBANKIN043308
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22O3/c1-11(2)12-6-7-14-13(10-12)15(21)16-17-19(14,3)8-5-9-20(17,4)18(22)23-16/h6-7,10-11H,5,8-9H2,1-4H3/t19-,20-/m1/s1
Mol Wt
310.393
Smiles
CC(C)C1=CC2=C(C=C1)C3(CCCC4(C3=C(C2=O)OC4=O)C)C
Mol Log P
4.265100000000004
In Ch Ikey
UKOKENMLXFNPEJ-WOJBJXKFSA-N
Mol2 Path
/TCM_database/2007_3d_all/17275.mol2
Reference
4054
Num Hdonors
0
Drug Likeness
0.728
Num Hacceptors
3
Isomeric Smiles
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]4(C3=C(C2=O)OC4=O)C)C
Canonical Smiles
CC(C)C1=CC2=C(C=C1)C3(CCCC4(C3=C(C2=O)OC4=O)C)C
Herb Alias Names
13-isopropyl-7-oxo-podocarpe-5,8,11,13-tetraen-4,6-carbolactone 12
Molecular Weight
310.4 g/mol
Molecular Formula
C20H22O3
Molecular Formula
C20H22O3
Num Rotatable Bonds
1