Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16495
- Core Entity Id
- 21504
- Source Entity Count
- 1
- Preferred Name
- Dehydroneotenone
- Name En
- Pubchem Id
- 100751
- Smiles Canonical
- COC1=CC2=C(C=C1C3=COC4=C(C3=O)C=C5C=COC5=C4)OCO2
- Molecular Formula
- C19H12O6
- Molecular Weight
- 336.2990
- Inchikey
- HTTTWVGBBAOUEM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H12O6/c1-21-15-7-18-17(24-9-25-18)5-11(15)13-8-23-16-6-14-10(2-3-22-14)4-12(16)19(13)20/h2-8H,9H2,1H3
- Isomeric Smiles
- COC1=CC2=C(C=C1C3=COC4=C(C3=O)C=C5C=COC5=C4)OCO2
- Cas Id
- Ob Score
- Mol Logp
- 3.9435
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dehydroneotenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dehydroneotenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dehydroneotenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dehydroneotenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1242-81-5
Role
alias
Source
HERB_v2
Preferred
No
Name
1242-81-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
5H-Furo(3,2-g)(1)benzopyran-5-one, 6-(6-methoxy-1,3-benzodioxol-5-yl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5H-Furo(3,2-g)(1)benzopyran-5-one, 6-(6-methoxy-1,3-benzodioxol-5-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(6-Methoxy-1,3-benzodioxol-5-yl)-5H-furo[3,2-g][1]benzopyran-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(6-Methoxy-1,3-benzodioxol-5-yl)-5H-furo[3,2-g][1]benzopyran-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(6-methoxy-1,3-benzodioxol-5-yl)furo[3,2-g]chromen-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(6-methoxy-1,3-benzodioxol-5-yl)furo[3,2-g]chromen-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
NEOTENONE, DEHYDRO
Role
alias
Source
itcmdb_public
Preferred
No
Name
NEOTENONE, DEHYDRO
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-361415
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-361415
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1242-81-55H-Furo(3,2-g)(1)benzopyran-5-one, 6-(6-methoxy-1,3-benzodioxol-5-yl)-6-(6-Methoxy-1,3-benzodioxol-5-yl)-5H-furo[3,2-g][1]benzopyran-5-one6-(6-methoxy-1,3-benzodioxol-5-yl)furo[3,2-g]chromen-5-oneNEOTENONE, DEHYDRONSC-361415
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023065
Npass
NPC235978
Tcmid
4953
Pub Chem
100751
Tcmbank
TCMBANKIN046332
Etcm Ingredient
Dehydroneotenone
Itcmdb Generated
ITX-INGREDIENT-10B88EB9E4B5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H12O6/c1-21-15-7-18-17(24-9-25-18)5-11(15)13-8-23-16-6-14-10(2-3-22-14)4-12(16)19(13)20/h2-8H,9H2,1H3
Mol Wt
336.2990000000001
Smiles
COC1=CC2=C(C=C1C3=COC4=C(C3=O)C=C5C=COC5=C4)OCO2
Mol Log P
3.943500000000004
In Ch Ikey
HTTTWVGBBAOUEM-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/04954.mol2
Reference
4180
Num Hdonors
0
Drug Likeness
0.552
Num Hacceptors
6
Isomeric Smiles
COC1=CC2=C(C=C1C3=COC4=C(C3=O)C=C5C=COC5=C4)OCO2
Canonical Smiles
COC1=CC2=C(C=C1C3=COC4=C(C3=O)C=C5C=COC5=C4)OCO2
Herb Alias Names
1242-81-5NEOTENONE, DEHYDRO6-(6-methoxy-1,3-benzodioxol-5-yl)furo[3,2-g]chromen-5-oneNSC-3614155H-Furo(3,2-g)(1)benzopyran-5-one, 6-(6-methoxy-1,3-benzodioxol-5-yl)-5H-Furo[3,2-g][1]benzopyran-5-one, 6-(6-methoxy-1,3-benzodioxol-5-yl)-6-(6-Methoxy-1,3-benzodioxol-5-yl)-5H-furo[3,2-g][1]benzopyran-5-oneNeotenone, dehydro-NSC361415
Molecular Weight
336.060
Molecular Weight
336.3 g/mol
Molecular Formula
C19H12O6
Molecular Formula
C19H12O6
Molecular Formula
C19H12O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.829
Quantitative Estimate Of Drug Likeness（Qed）
0.552