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
- 29872
- Core Entity Id
- 36386
- Source Entity Count
- 1
- Preferred Name
- Picealactone b
- Name En
- Pubchem Id
- 11336352
- Smiles Canonical
- CC12CCCC3(C1=C(C(=O)C4=C2C=CC(=C4)C(C)(C)O)OC3=O)C
- Molecular Formula
- C20H22O4
- Molecular Weight
- 326.3920
- Inchikey
- IQMDFQYVBMPOOW-WOJBJXKFSA-N
- Inchi
- InChI=1S/C20H22O4/c1-18(2,23)11-6-7-13-12(10-11)14(21)15-16-19(13,3)8-5-9-20(16,4)17(22)24-15/h6-7,10,23H,5,8-9H2,1-4H3/t19-,20-/m1/s1
- Isomeric Smiles
- C[C@]12CCC[C@@]3(C1=C(C(=O)C4=C2C=CC(=C4)C(C)(C)O)OC3=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.3691
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Picealactone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Picealactone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
picealactone b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039814
Tcmid
17262
Pub Chem
11336352
Tcmbank
TCMBANKIN049286
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22O4/c1-18(2,23)11-6-7-13-12(10-11)14(21)15-16-19(13,3)8-5-9-20(16,4)17(22)24-15/h6-7,10,23H,5,8-9H2,1-4H3/t19-,20-/m1/s1
Mol Wt
326.3920000000001
Smiles
CC12CCCC3(C1=C(C(=O)C4=C2C=CC(=C4)C(C)(C)O)OC3=O)C
Mol Log P
3.369100000000002
In Ch Ikey
IQMDFQYVBMPOOW-WOJBJXKFSA-N
Mol2 Path
/TCM_database/2007_3d_all/17276.mol2
Reference
4054
Num Hdonors
1
Drug Likeness
0.804
Num Hacceptors
4
Isomeric Smiles
C[C@]12CCC[C@@]3(C1=C(C(=O)C4=C2C=CC(=C4)C(C)(C)O)OC3=O)C
Canonical Smiles
CC12CCCC3(C1=C(C(=O)C4=C2C=CC(=C4)C(C)(C)O)OC3=O)C
Molecular Weight
326.4 g/mol
Molecular Formula
C20H22O4
Molecular Formula
C20H22O4
Num Rotatable Bonds
1