Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39833
- Core Entity Id
- 76885
- Source Entity Count
- 1
- Preferred Name
- (1r)-2-oxo-3,4-dehydroneomajucin
- Name En
- Pubchem Id
- 11522412
- Smiles Canonical
- CC1C(=O)C=C2C13C)C(C4(C2(COC4=O)C)O)OC(=O)C3O
- Molecular Formula
- C15H16O7
- Molecular Weight
- 308.2860
- Inchikey
- IUISDLCKJRHPNM-AWJRVBTJSA-N
- Inchi
- InChI=1S/C15H16O7/c1-6-7(16)3-8-13(2)5-21-12(19)15(13,20)9-4-14(6,8)10(17)11(18)22-9/h3,6,9-10,17,20H,4-5H2,1-2H3/t6-,9+,10-,13-,14+,15+/m0/s1
- Isomeric Smiles
- C[C@H]1C(=O)C=C2[C@@]13C[C@H]([C@@]4([C@]2(COC4=O)C)O)OC(=O)[C@@H]3O
- Cas Id
- Ob Score
- Mol Logp
- -0.8978
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1R)-2-Oxo-3,4-dehydroneomajucin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1r)-2-oxo-3,4-dehydroneomajucin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1r)-2-oxo-3,4-dehydroneomajucin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1r)-2-oxo-3,4-dehydroneomajucin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003031
Tcmid
16297
Pub Chem
11522412
Tcmbank
TCMBANKIN045136
Etcm Ingredient
(1R)-2-Oxo-3,4-dehydroneomajucin
Itcmdb Generated
ITX-INGREDIENT-522FF1553FD3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H16O7/c1-6-7(16)3-8-13(2)5-21-12(19)15(13,20)9-4-14(6,8)10(17)11(18)22-9/h3,6,9-10,17,20H,4-5H2,1-2H3/t6-,9+,10-,13-,14+,15+/m0/s1
Mol Wt
308.286
Smiles
CC1C(=O)C=C2C13C)C(C4(C2(COC4=O)C)O)OC(=O)C3O
Mol Log P
-0.8978000000000002
In Ch Ikey
IUISDLCKJRHPNM-AWJRVBTJSA-N
Mol2 Path
/TCM_database/2007_3d_all/16308.mol2
Reference
4621
Num Hdonors
2
Drug Likeness
0.558
Num Hacceptors
7
Isomeric Smiles
C[C@H]1C(=O)C=C2[C@@]13C[C@H]([C@@]4([C@]2(COC4=O)C)O)OC(=O)[C@@H]3O
Canonical Smiles
CC1C(=O)C=C2C13CC(C4(C2(COC4=O)C)O)OC(=O)C3O
Molecular Weight
308.090
Molecular Weight
308.28 g/mol
Molecular Formula
C15H16O7
Molecular Formula
C15H16O7
Molecular Formula
C15H16O7
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.644
Quantitative Estimate Of Drug Likeness（Qed）
0.558