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
- 30136
- Core Entity Id
- 36682
- Source Entity Count
- 1
- Preferred Name
- Plaunol e
- Name En
- Pubchem Id
- 78385416
- Smiles Canonical
- CC(=O)OC(CC12C3CC(C=C4C3(COC1O)C(CC2=C)OC4=O)O)C5=COC=C5
- Molecular Formula
- C22H24O8
- Molecular Weight
- 416.4260
- Inchikey
- CRUGKFQBOCUEHC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H24O8/c1-11-5-18-22-10-28-20(26)21(11,8-16(29-12(2)23)13-3-4-27-9-13)17(22)7-14(24)6-15(22)19(25)30-18/h3-4,6,9,14,16-18,20,24,26H,1,5,7-8,10H2,2H3
- Isomeric Smiles
- CC(=O)OC(CC12C3CC(C=C4C3(COC1O)C(CC2=C)OC4=O)O)C5=COC=C5
- Cas Id
- Ob Score
- Mol Logp
- 1.7878
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Plaunol e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Plaunol e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
plaunol e
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040239
Tcmid
17538
Tcm Id
156323691
Pub Chem
78385416
Tcmbank
TCMBANKIN013187
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H24O8/c1-11-5-18-22-10-28-20(26)21(11,8-16(29-12(2)23)13-3-4-27-9-13)17(22)7-14(24)6-15(22)19(25)30-18/h3-4,6,9,14,16-18,20,24,26H,1,5,7-8,10H2,2H3
Mol Wt
416.4260000000002
Smiles
CC(=O)OC(CC12C3CC(C=C4C3(COC1O)C(CC2=C)OC4=O)O)C5=COC=C5
Mol Log P
1.7878
In Ch Ikey
CRUGKFQBOCUEHC-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.564
Num Hacceptors
8
Isomeric Smiles
CC(=O)OC(CC12C3CC(C=C4C3(COC1O)C(CC2=C)OC4=O)O)C5=COC=C5
Canonical Smiles
CC(=O)OC(CC12C3CC(C=C4C3(COC1O)C(CC2=C)OC4=O)O)C5=COC=C5
Molecular Weight
416.4 g/mol
Molecular Formula
C22H24O8
Molecular Formula
C22H24O8
Num Rotatable Bonds
4