Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21338
- Core Entity Id
- 26905
- Source Entity Count
- 1
- Preferred Name
- Hernovine
- Name En
- Pubchem Id
- 10425723
- Smiles Canonical
- COC1=C(C=CC2=C1C3=C4C(C2)NCCC4=CC(=C3OC)O)O
- Molecular Formula
- C18H19NO4
- Molecular Weight
- 313.3530
- Inchikey
- YHVSWHLQYUURMP-NSHDSACASA-N
- Inchi
- InChI=1S/C18H19NO4/c1-22-17-12(20)4-3-9-7-11-14-10(5-6-19-11)8-13(21)18(23-2)16(14)15(9)17/h3-4,8,11,19-21H,5-7H2,1-2H3/t11-/m0/s1
- Isomeric Smiles
- COC1=C(C=CC2=C1C3=C4[C@H](C2)NCCC4=CC(=C3OC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5249
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hernovine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hernovine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hernovine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hernovine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6aS)-1,11-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline-2,10-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(6aS)-1,11-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,10-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL512052
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL512052
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(6aS)-1,11-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline-2,10-diol(6aS)-1,11-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,10-diolCHEMBL512052
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029186
Tcmid
9453
Pub Chem
1042572312310425
Tcmbank
TCMBANKIN038930
Etcm Ingredient
Hernovine
Itcmdb Generated
ITX-INGREDIENT-374C5912E1CC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H19NO4/c1-22-17-12(20)4-3-9-7-11-14-10(5-6-19-11)8-13(21)18(23-2)16(14)15(9)17/h3-4,8,11,19-21H,5-7H2,1-2H3/t11-/m0/s1
Mol Wt
313.353
Smiles
COC1=C(C=CC2=C1C3=C4C(C2)NCCC4=CC(=C3OC)O)O
Mol Log P
2.524900000000001
In Ch Ikey
YHVSWHLQYUURMP-NSHDSACASA-N
Mol2 Path
/TCM_database/2007_3d_all/09454.mol2
Reference
660
Num Hdonors
3
Drug Likeness
0.795
Num Hacceptors
5
Isomeric Smiles
COC1=C(C=CC2=C1C3=C4[C@H](C2)NCCC4=CC(=C3OC)O)O
Canonical Smiles
COC1=C(C=CC2=C1C3=C4C(C2)NCCC4=CC(=C3OC)O)O
Herb Alias Names
(6aS)-1,11-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline-2,10-diol(6aS)-1,11-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,10-diolCHEMBL512052
Molecular Weight
313.130
Molecular Weight
313.3 g/mol
Molecular Formula
C18H19NO4
Molecular Formula
C18H19NO4
Molecular Formula
C18H19NO4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.972
Quantitative Estimate Of Drug Likeness（Qed）
0.795