Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19862
- Core Entity Id
- 25258
- Source Entity Count
- 1
- Preferred Name
- Garcimangosone b
- Name En
- Pubchem Id
- 11143989
- Smiles Canonical
- CC1(CCC2=C3C(=CC(=C2O1)OC)OC4=CC5=C(C=CC(O5)(C)C)C(=C4C3=O)O)C
- Molecular Formula
- C24H24O6
- Molecular Weight
- 408.4500
- Inchikey
- KPEKAHVOTOEHJF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H24O6/c1-23(2)8-6-12-14(29-23)10-16-19(20(12)25)21(26)18-13-7-9-24(3,4)30-22(13)17(27-5)11-15(18)28-16/h6,8,10-11,25H,7,9H2,1-5H3
- Isomeric Smiles
- CC1(CCC2=C3C(=CC(=C2O1)OC)OC4=CC5=C(C=CC(O5)(C)C)C(=C4C3=O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.9482
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Garcimangosone B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Garcimangosone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Garcimangosone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
garcimangosone b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
22-hydroxy-10-methoxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo(12.8.0.03,12.04,9.016,21)docosa-1(22),3,9,11,14,16(21),19-heptaen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
22-hydroxy-10-methoxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16(21),19-heptaen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
356055-66-8
Role
alias
Source
HERB_v2
Preferred
No
Name
356055-66-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:192301
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:192301
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3930516
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3930516
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
22-hydroxy-10-methoxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo(12.8.0.03,12.04,9.016,21)docosa-1(22),3,9,11,14,16(21),19-heptaen-2-one22-hydroxy-10-methoxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16(21),19-heptaen-2-one356055-66-8CHEBI:192301SCHEMBL3930516
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027338
Npass
NPC75372
Tcmid
8206
Pub Chem
11143989
Tcmbank
TCMBANKIN040331
Etcm Ingredient
Garcimangosone B
Itcmdb Generated
ITX-INGREDIENT-3BCAD1F97E5C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H24O6/c1-23(2)8-6-12-14(29-23)10-16-19(20(12)25)21(26)18-13-7-9-24(3,4)30-22(13)17(27-5)11-15(18)28-16/h6,8,10-11,25H,7,9H2,1-5H3
Mol Wt
408.4500000000002
Smiles
CC1(CCC2=C3C(=CC(=C2O1)OC)OC4=CC5=C(C=CC(O5)(C)C)C(=C4C3=O)O)C
Mol Log P
4.948200000000005
In Ch Ikey
KPEKAHVOTOEHJF-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/08207.mol2
Reference
3066
Num Hdonors
1
Drug Likeness
0.574
Num Hacceptors
6
Isomeric Smiles
CC1(CCC2=C3C(=CC(=C2O1)OC)OC4=CC5=C(C=CC(O5)(C)C)C(=C4C3=O)O)C
Canonical Smiles
CC1(CCC2=C3C(=CC(=C2O1)OC)OC4=CC5=C(C=CC(O5)(C)C)C(=C4C3=O)O)C
Herb Alias Names
22-hydroxy-10-methoxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16(21),19-heptaen-2-one22-hydroxy-10-methoxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(22),3,9,11,14,16(21),19-heptaen-2-one22-hydroxy-10-methoxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo(12.8.0.0^(3,12).0^(4,9).0^(16,21))docosa-1(22),3,9,11,14,16(21),19-heptaen-2-one22-hydroxy-10-methoxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo(12.8.0.03,12.04,9.016,21)docosa-1(22),3,9,11,14,16(21),19-heptaen-2-oneSCHEMBL3930516CHEBI:192301356055-66-8
Molecular Weight
408.160
Molecular Weight
408.4 g/mol
Molecular Formula
C24H24O6
Molecular Formula
C24H24O6
Molecular Formula
C24H24O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.718
Quantitative Estimate Of Drug Likeness（Qed）
0.574