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
- 8574
- Core Entity Id
- 12699
- Source Entity Count
- 1
- Preferred Name
- 7-oxohernangerine
- Name En
- Pubchem Id
- 500429
- Smiles Canonical
- COC1=C(C=CC2=C1C3=C4C(=CC5=C3OCO5)C=CN=C4C2=O)O
- Molecular Formula
- C18H11NO5
- Molecular Weight
- 321.2880
- Inchikey
- IVWNIIWOWTWWKH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H11NO5/c1-22-17-10(20)3-2-9-13(17)14-12-8(4-5-19-15(12)16(9)21)6-11-18(14)24-7-23-11/h2-6,20H,7H2,1H3
- Isomeric Smiles
- COC1=C(C=CC2=C1C3=C4C(=CC5=C3OCO5)C=CN=C4C2=O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8891
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Oxohernangerine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-oxohernangerine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-oxohernangerine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-oxohernangerine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
11-hydroxy-12-methoxy-8H-(1,3)benzodioxolo(6,5,4-de)benzo(g)quinolin-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
11-hydroxy-12-methoxy-8H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one
Role
alias
Source
HERB_v2
Preferred
No
Name
17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Oxahernangerine
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Oxahernangerine
Role
alias
Source
itcmdb_public
Preferred
No
Name
8H-1,3-benzodioxolo[6,5,4-de]benzo[g]quinolin-8-one, 11-hydroxy-12-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
8H-1,3-benzodioxolo[6,5,4-de]benzo[g]quinolin-8-one, 11-hydroxy-12-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66841
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66841
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27135475
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27135475
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
11-hydroxy-12-methoxy-8H-(1,3)benzodioxolo(6,5,4-de)benzo(g)quinolin-8-one11-hydroxy-12-methoxy-8H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-one17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one7-Oxahernangerine8H-1,3-benzodioxolo[6,5,4-de]benzo[g]quinolin-8-one, 11-hydroxy-12-methoxy-CHEBI:66841Q27135475
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013435
Npass
NPC78839
Tcmid
16333
Pub Chem
500429
Tcmbank
TCMBANKIN038118
Etcm Ingredient
7-Oxohernangerine
Itcmdb Generated
ITX-INGREDIENT-EB9CC12E6E6F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H11NO5/c1-22-17-10(20)3-2-9-13(17)14-12-8(4-5-19-15(12)16(9)21)6-11-18(14)24-7-23-11/h2-6,20H,7H2,1H3
Mol Wt
321.288
Smiles
COC1=C(C=CC2=C1C3=C4C(=CC5=C3OCO5)C=CN=C4C2=O)O
Mol Log P
2.889100000000002
In Ch Ikey
IVWNIIWOWTWWKH-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/16344.mol2
Reference
4224
Num Hdonors
1
Drug Likeness
0.581
Num Hacceptors
6
Isomeric Smiles
COC1=C(C=CC2=C1C3=C4C(=CC5=C3OCO5)C=CN=C4C2=O)O
Canonical Smiles
COC1=C(C=CC2=C1C3=C4C(=CC5=C3OCO5)C=CN=C4C2=O)O
Herb Alias Names
CHEBI:6684111-hydroxy-12-methoxy-8H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-one17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one7-Oxahernangerine11-hydroxy-12-methoxy-8H-(1,3)benzodioxolo(6,5,4-de)benzo(g)quinolin-8-one17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-oneQ271354758H-1,3-benzodioxolo[6,5,4-de]benzo[g]quinolin-8-one, 11-hydroxy-12-methoxy-
Molecular Weight
321.060
Molecular Weight
321.3 g/mol
Molecular Formula
C18H11NO5
Molecular Formula
C18H11NO5
Molecular Formula
C18H11NO5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.899
Quantitative Estimate Of Drug Likeness（Qed）
0.737