Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14069
- Core Entity Id
- 18806
- Source Entity Count
- 1
- Preferred Name
- Cepharadione a
- Name En
- Pubchem Id
- 94577
- Smiles Canonical
- CN1C2=CC3=CC=CC=C3C4=C2C(=CC5=C4OCO5)C(=O)C1=O
- Molecular Formula
- C18H11NO4
- Molecular Weight
- 305.2890
- Inchikey
- RZIGKFTVXWUUCX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H11NO4/c1-19-12-6-9-4-2-3-5-10(9)15-14(12)11(16(20)18(19)21)7-13-17(15)23-8-22-13/h2-7H,8H2,1H3
- Isomeric Smiles
- CN1C2=CC3=CC=CC=C3C4=C2C(=CC5=C4OCO5)C(=O)C1=O
- Cas Id
- 55610-01-0
- Ob Score
- 16.0260
- Mol Logp
- 2.8808
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cepharadione A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cepharadione A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cepharadione A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cepharadione A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cepharadione a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cepharadione a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1,6,8(20),12,14,16,18-heptaene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1,6,8(20),12,14,16,18-heptaene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
55610-01-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
55610-01-0
Role
alias
Source
TCMBank
Preferred
No
Name
55610-01-0
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline-5,6(7H)-dione, 7-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline-5,6(7H)-dione, 7-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline-5,6(7H)-dione, 7-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methyl-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline-5,6(7H)-dione
Role
alias
Source
TCMBank
Preferred
No
Name
7-Methyl-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline-5,6(7H)-dione, 9CI
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methyl-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline-5,6(7H)-dione, 9CI
Role
alias
Source
HERB_v2
Preferred
No
Name
E5UG6W56QW
Role
alias
Source
HERB_v2
Preferred
No
Name
E5UG6W56QW
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCI60_017554
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 650435
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 650435
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC650435
Role
alias
Source
TCMBank
Preferred
No
Name
cepharadione a
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene-9,10-dione11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1,6,8(20),12,14,16,18-heptaene-9,10-dione55610-01-05H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline-5,6(7H)-dione, 7-methyl-5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline-5,6(7H)-dione, 7-methyl-7-Methyl-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline-5,6(7H)-dione7-Methyl-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline-5,6(7H)-dione, 9CIE5UG6W56QWNCI60_017554NSC 650435NSC650435
Cross References
Trusted external identifiers retained for this final record.
Cas
55610-01-0
Herb
HBIN020116
Npass
NPC55470
Tcmid
3408
Tcmsp
MOL006977
Sym Map
SMIT08504
Tcm Id
5817
Pub Chem
94577
Tcmbank
TCMBANKIN044009
Etcm Ingredient
Cepharadione A
Itcmdb Generated
ITX-INGREDIENT-66ECFA697CEE
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H11NO4/c1-19-12-6-9-4-2-3-5-10(9)15-14(12)11(16(20)18(19)21)7-13-17(15)23-8-22-13/h2-7H,8H2,1H3
Mol Wt
305.289
Cas Id
55610-01-0
Smiles
CN1C2=CC3=CC=CC=C3C4=C2C(=CC5=C4OCO5)C(=O)C1=O
Mol Log P
2.880800000000002
Version
v1,v2
In Ch Ikey
RZIGKFTVXWUUCX-UHFFFAOYSA-N
Ob Score
16.02616.02617916.0261794
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/03408.mol2
Reference
3026, 4938
Num Hdonors
0
Drug Likeness
0.473
Num Hacceptors
4
Isomeric Smiles
CN1C2=CC3=CC=CC=C3C4=C2C(=CC5=C4OCO5)C(=O)C1=O
Molecule Weight
305.3
Canonical Smiles
CN1C2=CC3=CC=CC=C3C4=C2C(=CC5=C4OCO5)C(=O)C1=O
Herb Alias Names
55610-01-011-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene-9,10-dioneNSC 650435E5UG6W56QWNSC-6504355H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline-5,6(7H)-dione, 7-methyl-5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline-5,6(7H)-dione, 7-methyl-7-Methyl-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline-5,6(7H)-dione, 9CI11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1,6,8(20),12,14,16,18-heptaene-9,10-dione
Molecular Weight
305.070
Molecular Weight
305.28
Molecular Formula
C18H11NO4
Molecular Formula
C18H11NO4
Molecular Formula
C18H11NO4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.807
Quantitative Estimate Of Drug Likeness（Qed）
0.473