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
- 29873
- Core Entity Id
- 36388
- Source Entity Count
- 1
- Preferred Name
- Picealactone c
- Name En
- Pubchem Id
- 11244281
- Smiles Canonical
- CC(C)C1=C(C=C2C(=C1)C(=O)C3=C4C2(CCCC4(C(=O)O3)C)C)O
- Molecular Formula
- C20H22O4
- Molecular Weight
- 326.3920
- Inchikey
- AXGGCYIGMFOQQW-WOJBJXKFSA-N
- Inchi
- InChI=1S/C20H22O4/c1-10(2)11-8-12-13(9-14(11)21)19(3)6-5-7-20(4)17(19)16(15(12)22)24-18(20)23/h8-10,21H,5-7H2,1-4H3/t19-,20-/m1/s1
- Isomeric Smiles
- CC(C)C1=C(C=C2C(=C1)C(=O)C3=C4[C@@]2(CCC[C@]4(C(=O)O3)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.9707
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Picealactone c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Picealactone c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
picealactone c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039815
Tcmid
17263
Pub Chem
11244281
Tcmbank
TCMBANKIN043126
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22O4/c1-10(2)11-8-12-13(9-14(11)21)19(3)6-5-7-20(4)17(19)16(15(12)22)24-18(20)23/h8-10,21H,5-7H2,1-4H3/t19-,20-/m1/s1
Mol Wt
326.392
Smiles
CC(C)C1=C(C=C2C(=C1)C(=O)C3=C4C2(CCCC4(C(=O)O3)C)C)O
Mol Log P
3.970700000000004
In Ch Ikey
AXGGCYIGMFOQQW-WOJBJXKFSA-N
Mol2 Path
/TCM_database/2007_3d_all/17277.mol2
Reference
4054
Num Hdonors
1
Drug Likeness
0.793
Num Hacceptors
4
Isomeric Smiles
CC(C)C1=C(C=C2C(=C1)C(=O)C3=C4[C@@]2(CCC[C@]4(C(=O)O3)C)C)O
Canonical Smiles
CC(C)C1=C(C=C2C(=C1)C(=O)C3=C4C2(CCCC4(C(=O)O3)C)C)O
Molecular Weight
326.4 g/mol
Molecular Formula
C20H22O4
Molecular Formula
C20H22O4
Num Rotatable Bonds
1