Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10487
- Core Entity Id
- 14817
- Source Entity Count
- 1
- Preferred Name
- Alpha-toxicarol
- Name En
- Pubchem Id
- 442826
- Smiles Canonical
- CC1(C=CC2=C(O1)C=C(C3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)O)C
- Molecular Formula
- C23H22O7
- Molecular Weight
- 410.4220
- Inchikey
- JLTNCZQNGBLBGO-MOPGFXCFSA-N
- Inchi
- InChI=1S/C23H22O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,18-19,24H,10H2,1-4H3/t18-,19+/m1/s1
- Isomeric Smiles
- CC1(C=CC2=C(O1)C=C(C3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.7135
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8080
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-toxicarol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-toxicarol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-Toxicarol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-toxicarol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,14S)-11-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,14S)-11-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
82-09-7
Role
alias
Source
HERB_v2
Preferred
No
Name
82-09-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032949012
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032949012
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9643
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9643
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL508992
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL508992
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N7563
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N7563
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12060027
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12060027
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4742046
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4742046
Role
alias
Source
itcmdb_public
Preferred
No
Name
TOXICAROL
Role
alias
Source
itcmdb_public
Preferred
No
Name
TOXICAROL
Role
alias
Source
HERB_v2
Preferred
No
Name
α-toxicarol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,14S)-11-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one82-09-7AKOS032949012CHEBI:9643CHEMBL508992HY-N7563LMPK12060027SCHEMBL4742046TOXICAROLα-toxicarol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015732
Npass
NPC120593
Tcmid
2146732080
Pub Chem
442826
Tcmbank
TCMBANKIN003505
Etcm Ingredient
alpha-Toxicarol
Itcmdb Generated
ITX-INGREDIENT-40C4C13D3C15
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H22O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,18-19,24H,10H2,1-4H3/t18-,19+/m1/s1
Mol Wt
410.4220000000001
Smiles
CC1(C=CC2=C(O1)C=C(C3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)O)C
Mol Log P
3.713500000000002
In Ch Ikey
JLTNCZQNGBLBGO-MOPGFXCFSA-N
Num Hdonors
1
Drug Likeness
0.808
Num Hacceptors
7
Isomeric Smiles
CC1(C=CC2=C(O1)C=C(C3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)O)C
Canonical Smiles
CC1(C=CC2=C(O1)C=C(C3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)O)C
Herb Alias Names
TOXICAROL82-09-7CHEBI:9643(1S,14S)-11-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-oneCHEMBL508992SCHEMBL4742046HY-N7563LMPK12060027AKOS032949012
Molecular Weight
410.140
Molecular Weight
410.4 g/mol
Molecular Formula
C23H22O7
Molecular Formula
C23H22O7
Molecular Formula
C23H22O7
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.895
Quantitative Estimate Of Drug Likeness（Qed）
0.808