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
- 2423
- Core Entity Id
- 5880
- Source Entity Count
- 1
- Preferred Name
- 2-oxoneomajucin
- Name En
- Pubchem Id
- 14564520
- Smiles Canonical
- CC1C(=O)CC2(C13CC(C4(C2(COC4=O)C)O)OC(=O)C3O)O
- Molecular Formula
- C15H18O8
- Molecular Weight
- 326.3010
- Inchikey
- KXJGMBLSSWASGG-OSOBPMNZSA-N
- Inchi
- InChI=1S/C15H18O8/c1-6-7(16)3-14(20)12(2)5-22-11(19)15(12,21)8-4-13(6,14)9(17)10(18)23-8/h6,8-9,17,20-21H,3-5H2,1-2H3/t6-,8-,9+,12+,13+,14+,15-/m1/s1
- Isomeric Smiles
- C[C@@H]1C(=O)C[C@]2([C@@]13C[C@H]([C@@]4([C@]2(COC4=O)C)O)OC(=O)[C@@H]3O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.7030
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Oxoneomajucin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-oxoneomajucin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-oxoneomajucin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-oxoneomajucin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006286
Tcmid
16384
Pub Chem
14564520
Tcmbank
TCMBANKIN049713
Etcm Ingredient
2-Oxoneomajucin
Itcmdb Generated
ITX-INGREDIENT-BA0601BC563F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H18O8/c1-6-7(16)3-14(20)12(2)5-22-11(19)15(12,21)8-4-13(6,14)9(17)10(18)23-8/h6,8-9,17,20-21H,3-5H2,1-2H3/t6-,8-,9+,12+,13+,14+,15-/m1/s1
Mol Wt
326.301
Smiles
CC1C(=O)CC2(C13CC(C4(C2(COC4=O)C)O)OC(=O)C3O)O
Mol Log P
-1.702999999999999
In Ch Ikey
KXJGMBLSSWASGG-OSOBPMNZSA-N
Mol2 Path
/TCM_database/2007_3d_all/16395.mol2
Reference
4621
Num Hdonors
3
Drug Likeness
0.449
Num Hacceptors
8
Isomeric Smiles
C[C@@H]1C(=O)C[C@]2([C@@]13C[C@H]([C@@]4([C@]2(COC4=O)C)O)OC(=O)[C@@H]3O)O
Canonical Smiles
CC1C(=O)CC2(C13CC(C4(C2(COC4=O)C)O)OC(=O)C3O)O
Molecular Weight
326.100
Molecular Formula
C15H18O8
Molecular Formula
C15H18O8
Molecular Formula
C15H18O8
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.693
Quantitative Estimate Of Drug Likeness（Qed）
0.449