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
- 7043
- Core Entity Id
- 11009
- Source Entity Count
- 1
- Preferred Name
- 5-hydroxymethyl-9-me thoxycanthin-6-one
- Name En
- Pubchem Id
- 11300467
- Smiles Canonical
- COC1=CC2=C(C=C1)C3=C4N2C(=O)C(=CC4=NC=C3)CO
- Molecular Formula
- C16H12N2O3
- Molecular Weight
- 280.2830
- Inchikey
- FFZOAPJPYGCIJP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12N2O3/c1-21-10-2-3-11-12-4-5-17-13-6-9(8-19)16(20)18(15(12)13)14(11)7-10/h2-7,19H,8H2,1H3
- Isomeric Smiles
- COC1=CC2=C(C=C1)C3=C4N2C(=O)C(=CC4=NC=C3)CO
- Cas Id
- Ob Score
- Mol Logp
- 1.9396
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-hydroxymethyl-9-me thoxycanthin-6-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-hydroxymethyl-9-me thoxycanthin-6-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-hydroxymethyl-9-me thoxycanthin-6-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-(Hydroxymethyl)-13-methoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(hydroxymethyl)-13-methoxy-1,6-diazatetracyclo(7.6.1.05,16.010,15)hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxymethyl-9-methoxycanthin-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxymethyl-9-methoxycanthin-6-one
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-(Hydroxymethyl)-13-methoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one3-(hydroxymethyl)-13-methoxy-1,6-diazatetracyclo(7.6.1.05,16.010,15)hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one5-Hydroxymethyl-9-methoxycanthin-6-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011704
Npass
NPC142722
Tcmid
10502
Pub Chem
11300467
Tcmbank
TCMBANKIN031870
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H12N2O3/c1-21-10-2-3-11-12-4-5-17-13-6-9(8-19)16(20)18(15(12)13)14(11)7-10/h2-7,19H,8H2,1H3
Mol Wt
280.283
Smiles
COC1=CC2=C(C=C1)C3=C4N2C(=O)C(=CC4=NC=C3)CO
Mol Log P
1.939599999999999
In Ch Ikey
FFZOAPJPYGCIJP-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.609
Num Hacceptors
5
Isomeric Smiles
COC1=CC2=C(C=C1)C3=C4N2C(=O)C(=CC4=NC=C3)CO
Canonical Smiles
COC1=CC2=C(C=C1)C3=C4N2C(=O)C(=CC4=NC=C3)CO
Herb Alias Names
5-Hydroxymethyl-9-methoxycanthin-6-one3-(Hydroxymethyl)-13-methoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one3-(hydroxymethyl)-13-methoxy-1,6-diazatetracyclo(7.6.1.05,16.010,15)hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
Molecular Weight
280.28 g/mol
Molecular Formula
C16H12N2O3
Molecular Formula
C16H12N2O3
Num Rotatable Bonds
2