Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5135
- Core Entity Id
- 8896
- Source Entity Count
- 1
- Preferred Name
- 3-oxoisotaxodione
- Name En
- Pubchem Id
- 11324923
- Smiles Canonical
- CC(C)C1=CC2=CC(=O)C3C(C(=O)CCC3(C2=C(C1=O)O)C)(C)C
- Molecular Formula
- C20H24O4
- Molecular Weight
- 328.4080
- Inchikey
- QRQXVGKAYRQVAJ-UYAOXDASSA-N
- Inchi
- InChI=1S/C20H24O4/c1-10(2)12-8-11-9-13(21)18-19(3,4)14(22)6-7-20(18,5)15(11)17(24)16(12)23/h8-10,18,24H,6-7H2,1-5H3/t18-,20-/m1/s1
- Isomeric Smiles
- CC(C)C1=CC2=CC(=O)[C@H]3[C@@](C2=C(C1=O)O)(CCC(=O)C3(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.4843
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Oxoisotaxodione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-oxoisotaxodione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-oxoisotaxodione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-oxoisotaxodione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009424
Tcmid
16352
Pub Chem
11324923
Tcmbank
TCMBANKIN037466
Etcm Ingredient
3-Oxoisotaxodione
Itcmdb Generated
ITX-INGREDIENT-6694ED09C221
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24O4/c1-10(2)12-8-11-9-13(21)18-19(3,4)14(22)6-7-20(18,5)15(11)17(24)16(12)23/h8-10,18,24H,6-7H2,1-5H3/t18-,20-/m1/s1
Mol Wt
328.408
Smiles
CC(C)C1=CC2=CC(=O)C3C(C(=O)CCC3(C2=C(C1=O)O)C)(C)C
Mol Log P
3.484300000000003
In Ch Ikey
QRQXVGKAYRQVAJ-UYAOXDASSA-N
Mol2 Path
/TCM_database/2007_3d_all/16363.mol2
Reference
2526
Num Hdonors
1
Drug Likeness
0.8
Num Hacceptors
4
Isomeric Smiles
CC(C)C1=CC2=CC(=O)[C@H]3[C@@](C2=C(C1=O)O)(CCC(=O)C3(C)C)C
Canonical Smiles
CC(C)C1=CC2=CC(=O)C3C(C(=O)CCC3(C2=C(C1=O)O)C)(C)C
Molecular Weight
328.170
Molecular Formula
C20H24O4
Molecular Formula
C20H24O4
Molecular Formula
C20H24O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.265
Quantitative Estimate Of Drug Likeness（Qed）
0.774