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
- 33410
- Core Entity Id
- 40327
- Source Entity Count
- 1
- Preferred Name
- Sinodielide c
- Name En
- Pubchem Id
- 85308350
- Smiles Canonical
- CC1=C2C(C3C(=C(C(=O)O3)C)CC1)C(=CC2=O)C
- Molecular Formula
- C15H16O3
- Molecular Weight
- 244.2900
- Inchikey
- XWPUMNNQRVKEPX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,13-14H,4-5H2,1-3H3
- Isomeric Smiles
- CC1=C2C(C3C(=C(C(=O)O3)C)CC1)C(=CC2=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.4838
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sinodielide c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sinodielide c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sinodielide c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044102
Npass
NPC169778
Tcmid
19933
Pub Chem
85308350
Tcmbank
TCMBANKIN046157
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,13-14H,4-5H2,1-3H3
Mol Wt
244.2899999999999
Smiles
CC1=C2C(C3C(=C(C(=O)O3)C)CC1)C(=CC2=O)C
Mol Log P
2.4838
In Ch Ikey
XWPUMNNQRVKEPX-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/19949.mol2
Reference
4305
Num Hdonors
0
Drug Likeness
0.615
Num Hacceptors
3
Isomeric Smiles
CC1=C2C(C3C(=C(C(=O)O3)C)CC1)C(=CC2=O)C
Canonical Smiles
CC1=C2C(C3C(=C(C(=O)O3)C)CC1)C(=CC2=O)C
Molecular Weight
244.28 g/mol
Molecular Formula
C15H16O3
Molecular Formula
C15H16O3
Num Rotatable Bonds
0