Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25511
- Core Entity Id
- 31550
- Source Entity Count
- 1
- Preferred Name
- (+)-malaccol
- Name En
- Pubchem Id
- 5319228
- Smiles Canonical
- COC1=C(C=C2C(=C1)C3C(CO2)OC4=C5C=COC5=CC(=C4C3=O)O)OC
- Molecular Formula
- C20H16O7
- Molecular Weight
- 368.3410
- Inchikey
- WEMVDFMZCALBHH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H16O7/c1-23-14-5-10-13(7-15(14)24-2)26-8-16-17(10)19(22)18-11(21)6-12-9(3-4-25-12)20(18)27-16/h3-7,16-17,21H,8H2,1-2H3
- Isomeric Smiles
- COC1=C(C=C2C(=C1)C3C(CO2)OC4=C(C3=O)C(=CC5=C4C=CO5)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.2755
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-malaccol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-malaccol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-malaccol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
10-hydroxy-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaen-12-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-hydroxy-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaen-12-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229900
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229900
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12060025
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12060025
Role
alias
Source
itcmdb_public
Preferred
No
Name
Malaccol
Role
alias
Source
HERB_v2
Preferred
No
Name
Malaccol
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6556921
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6556921
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
10-hydroxy-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaen-12-oneCHEBI:229900LMPK12060025MalaccolSCHEMBL6556921
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034306
Npass
NPC292474
Tcmid
13408
Pub Chem
5319228
Tcmbank
TCMBANKIN033242
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H16O7/c1-23-14-5-10-13(7-15(14)24-2)26-8-16-17(10)19(22)18-11(21)6-12-9(3-4-25-12)20(18)27-16/h3-7,16-17,21H,8H2,1-2H3
Mol Wt
368.3410000000001
Smiles
COC1=C(C=C2C(=C1)C3C(CO2)OC4=C5C=COC5=CC(=C4C3=O)O)OC
Mol Log P
3.275500000000002
In Ch Ikey
WEMVDFMZCALBHH-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.743
Num Hacceptors
7
Isomeric Smiles
COC1=C(C=C2C(=C1)C3C(CO2)OC4=C(C3=O)C(=CC5=C4C=CO5)O)OC
Canonical Smiles
COC1=C(C=C2C(=C1)C3C(CO2)OC4=C(C3=O)C(=CC5=C4C=CO5)O)OC
Herb Alias Names
MalaccolSCHEMBL6556921CHEBI:229900LMPK1206002510-hydroxy-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaen-12-one
Molecular Formula
C20H16O7
Molecular Formula
C20H16O7
Num Rotatable Bonds
2