Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10419
- Core Entity Id
- 14743
- Source Entity Count
- 1
- Preferred Name
- Alpha-o-methylcubebin
- Name En
- Pubchem Id
- 44575384
- Smiles Canonical
- COC1C(C(CO1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
- Molecular Formula
- C21H22O6
- Molecular Weight
- 370.4010
- Inchikey
- UUUXPUGZNDRYSV-GCKMJXCFSA-N
- Inchi
- InChI=1S/C21H22O6/c1-22-21-16(7-14-3-5-18-20(9-14)27-12-25-18)15(10-23-21)6-13-2-4-17-19(8-13)26-11-24-17/h2-5,8-9,15-16,21H,6-7,10-12H2,1H3/t15-,16+,21+/m0/s1
- Isomeric Smiles
- CO[C@H]1[C@@H]([C@H](CO1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
- Cas Id
- Ob Score
- Mol Logp
- 3.1643
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.8060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-o-methylcubebin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-o-methylcubebin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-(((2R,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl)methyl)-1,3-benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(((2R,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl)methyl)-1,3-benzodioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50259857
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50259857
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL520915
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL520915
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-methylcubebin
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-methylcubebin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Beta-o-methylcubebin
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
5-(((2R,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl)methyl)-1,3-benzodioxoleBDBM50259857CHEMBL520915alpha-methylcubebinBeta-o-methylcubebin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015627HBIN018214
Npass
NPC158737NPC119376
Tcmid
1425714258
Pub Chem
44575384101690800
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H22O6/c1-22-21-16(7-14-3-5-18-20(9-14)27-12-25-18)15(10-23-21)6-13-2-4-17-19(8-13)26-11-24-17/h2-5,8-9,15-16,21H,6-7,10-12H2,1H3/t15-,16+,21+/m0/s1
Mol Wt
370.4010000000001
Mol Log P
3.164300000000002
In Ch Ikey
UUUXPUGZNDRYSV-GCKMJXCFSA-N
Num Hdonors
0
Drug Likeness
0.806
Num Hacceptors
6
Isomeric Smiles
CO[C@H]1[C@@H]([C@H](CO1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
Canonical Smiles
COC1C(C(CO1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
Herb Alias Names
alpha-methylcubebinCHEMBL5209155-(((2R,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl)methyl)-1,3-benzodioxole5-[[(2R,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl]methyl]-1,3-benzodioxoleBDBM50259857
Molecular Formula
C21H22O6
Num Rotatable Bonds
5