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
- 27458
- Core Entity Id
- 33706
- Source Entity Count
- 1
- Preferred Name
- Neotenone
- Name En
- Pubchem Id
- 73603
- Smiles Canonical
- COC1=CC2=C(C=C1C3COC4=C(C3=O)C=C5C=COC5=C4)OCO2
- Molecular Formula
- C19H14O6
- Molecular Weight
- 338.3150
- Inchikey
- JZNIBAUSQWDFGE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H14O6/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/h2-7,13H,8-9H2,1H3
- Isomeric Smiles
- COC1=CC2=C(C=C1C3COC4=C(C3=O)C=C5C=COC5=C4)OCO2
- Cas Id
- Ob Score
- Mol Logp
- 3.5290
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neotenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neotenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neotenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neotenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
地瓜子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DI GUA ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wayaka Yambean Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
10091-02-8
Role
alias
Source
HERB_v2
Preferred
No
Name
10091-02-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
5H-Furo(3,2-g)(1)benzopyran-5-one, 6,7-dihydro-6-(6-methoxy-1,3-benzodioxol-5-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-Furo(3,2-g)(1)benzopyran-5-one, 6,7-dihydro-6-(6-methoxy-1,3-benzodioxol-5-yl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-Dihydro-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
6,7-Dihydro-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)-6,7-dihydrofuro[3,2-g]chromen-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(6-methoxy-1,3-benzodioxol-5-yl)-6,7-dihydrofuro[3,2-g]chromen-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
D08G5O2Y2W
Role
alias
Source
itcmdb_public
Preferred
No
Name
D08G5O2Y2W
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-361413
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC361413
Role
alias
Source
HERB_v2
Preferred
No
Name
Neorautenone
Role
alias
Source
HERB_v2
Preferred
No
Name
Neorautenone
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
地瓜子DI GUA ZIWayaka Yambean Seed10091-02-85H-Furo(3,2-g)(1)benzopyran-5-one, 6,7-dihydro-6-(6-methoxy-1,3-benzodioxol-5-yl)-6,7-Dihydro-6-(6-methoxy-1,3-benzodioxol-5-yl)-5H-furo(3,2-g)(1)benzopyran-5-one6,7-Dihydro-6-(6-methoxy-1,3-benzodioxol-5-yl)-5H-furo[3,2-g][1]benzopyran-5-one6-(6-methoxy-1,3-benzodioxol-5-yl)-6,7-dihydrofuro[3,2-g]chromen-5-oneD08G5O2Y2WNSC-361413NSC361413Neorautenone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036742
Npass
NPC66804
Tcmid
15453
Pub Chem
73603
Tcmbank
TCMBANKIN038870
Etcm Ingredient
Neotenone
Itcmdb Generated
ITX-INGREDIENT-982D41D2969D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H14O6/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/h2-7,13H,8-9H2,1H3
Mol Wt
338.3150000000001
Mol Log P
3.529000000000003
In Ch Ikey
JZNIBAUSQWDFGE-UHFFFAOYSA-N
Tcm Name
地瓜子
Tcm Name2
DI GUA ZI
Mol2 Path
/TCM_database/2007_3d_all/15462.mol2
Reference
4180
Num Hdonors
0
Tcm Name En
Wayaka Yambean Seed
Drug Likeness
0.712
Num Hacceptors
6
Isomeric Smiles
COC1=CC2=C(C=C1C3COC4=C(C3=O)C=C5C=COC5=C4)OCO2
Canonical Smiles
COC1=CC2=C(C=C1C3COC4=C(C3=O)C=C5C=COC5=C4)OCO2
Herb Alias Names
10091-02-8Neorautenone6-(6-methoxy-1,3-benzodioxol-5-yl)-6,7-dihydrofuro[3,2-g]chromen-5-oneD08G5O2Y2WNSC361413NSC-3614135H-Furo(3,2-g)(1)benzopyran-5-one, 6,7-dihydro-6-(6-methoxy-1,3-benzodioxol-5-yl)-6,7-Dihydro-6-(6-methoxy-1,3-benzodioxol-5-yl)-5H-furo(3,2-g)(1)benzopyran-5-one6,7-Dihydro-6-(6-methoxy-1,3-benzodioxol-5-yl)-5H-furo[3,2-g][1]benzopyran-5-one
Molecular Weight
338.080
Molecular Weight
338.3 g/mol
Molecular Formula
C19H14O6
Molecular Formula
C19H14O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.883
Quantitative Estimate Of Drug Likeness（Qed）
0.712