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
- 22558
- Core Entity Id
- 28259
- Source Entity Count
- 1
- Preferred Name
- Isodoacetal
- Name En
- Isodoacetal
- Pubchem Id
- 101277402
- Smiles Canonical
- CC(=O)OC1C(=C)C2CC3C4C1(C2)C(=O)OC5C46COC(C6C(CC5)(C)C)O3
- Molecular Formula
- C22H28O6
- Molecular Weight
- 388.4600
- Inchikey
- BZMAMKVTSYOXJO-OIHOHIAZSA-N
- Inchi
- InChI=1S/C22H28O6/c1-10-12-7-13-15-21(8-12,17(10)26-11(2)23)19(24)28-14-5-6-20(3,4)16-18(27-13)25-9-22(14,15)16/h12-18H,1,5-9H2,2-4H3/t12-,13-,14+,15-,16-,17-,18+,21+,22+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1C(=C)[C@@H]2C[C@@H]3[C@@H]4[C@]1(C2)C(=O)O[C@@H]5[C@@]46CO[C@H]([C@@H]6C(CC5)(C)C)O3
- Cas Id
- Ob Score
- Mol Logp
- 2.6036
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5080
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isodoacetal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isodoacetal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isodoacetal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isodoacetal
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030673
Npass
NPC14284
Tcmid
11378
Pub Chem
101277402
Tcmbank
TCMBANKIN048562
Etcm Ingredient
Isodoacetal
Itcmdb Generated
ITX-INGREDIENT-23235BE6CFA4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28O6/c1-10-12-7-13-15-21(8-12,17(10)26-11(2)23)19(24)28-14-5-6-20(3,4)16-18(27-13)25-9-22(14,15)16/h12-18H,1,5-9H2,2-4H3/t12-,13-,14+,15-,16-,17-,18+,21+,22+/m1/s1
Mol Wt
388.4600000000002
Smiles
CC(=O)OC1C(=C)C2CC3C4C1(C2)C(=O)OC5C46COC(C6C(CC5)(C)C)O3
Mol Log P
2.603600000000001
In Ch Ikey
BZMAMKVTSYOXJO-OIHOHIAZSA-N
Mol2 Path
/TCM_database/2007_3d_all/11381.mol2
Reference
4067
Num Hdonors
0
Drug Likeness
0.508
Num Hacceptors
6
Isomeric Smiles
CC(=O)O[C@@H]1C(=C)[C@@H]2C[C@@H]3[C@@H]4[C@]1(C2)C(=O)O[C@@H]5[C@@]46CO[C@H]([C@@H]6C(CC5)(C)C)O3
Canonical Smiles
CC(=O)OC1C(=C)C2CC3C4C1(C2)C(=O)OC5C46COC(C6C(CC5)(C)C)O3
Molecular Weight
388.190
Molecular Weight
388.5 g/mol
Molecular Formula
C22H28O6
Molecular Formula
C22H28O6
Molecular Formula
C22H28O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.913
Quantitative Estimate Of Drug Likeness（Qed）
0.508