Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 5Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15357
- Core Entity Id
- 20236
- Source Entity Count
- 1
- Preferred Name
- Cratoxylone
- Name En
- Pubchem Id
- 102004659
- Smiles Canonical
- CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)CCC(C)(C)O)O)O)OC)C
- Molecular Formula
- C24H28O7
- Molecular Weight
- 428.4810
- Inchikey
- JSXIWUDODLMCGG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H28O7/c1-12(2)6-7-14-19-17(11-16(26)23(14)30-5)31-18-10-15(25)13(8-9-24(3,4)29)21(27)20(18)22(19)28/h6,10-11,25-27,29H,7-9H2,1-5H3
- Isomeric Smiles
- CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)CCC(C)(C)O)O)O)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 4.2838
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cratoxylone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cratoxylone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cratoxylone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3,6-TRIHYDROXY-2-(3-HYDROXY-3-METHYLBUTYL)-7-METHOXY-8-(3-METHYLBUT-2-EN-1-YL)XANTHEN-9-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,6-TRIHYDROXY-2-(3-HYDROXY-3-METHYLBUTYL)-7-METHOXY-8-(3-METHYLBUT-2-EN-1-YL)XANTHEN-9-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,6-Trihydroxy-2-(3-hydroxy-3-methylbutyl)-7-methoxy-8-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,6-Trihydroxy-2-(3-hydroxy-3-methylbutyl)-7-methoxy-8-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,6-trihydroxy-2-(3-hydroxy-3-methylbutyl)-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,6-trihydroxy-2-(3-hydroxy-3-methylbutyl)-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
149155-01-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
149155-01-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037514963
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037514963
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50454320
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50454320
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228859
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228859
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4217516
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4217516
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N6251
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N6251
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3,6-TRIHYDROXY-2-(3-HYDROXY-3-METHYLBUTYL)-7-METHOXY-8-(3-METHYLBUT-2-EN-1-YL)XANTHEN-9-ONE1,3,6-Trihydroxy-2-(3-hydroxy-3-methylbutyl)-7-methoxy-8-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one1,3,6-trihydroxy-2-(3-hydroxy-3-methylbutyl)-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one149155-01-1AKOS037514963BDBM50454320CHEBI:228859CHEMBL4217516HY-N6251
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021662
Npass
NPC310349
Tcmid
4220
Pub Chem
102004659
Tcmbank
TCMBANKIN044032
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H28O7/c1-12(2)6-7-14-19-17(11-16(26)23(14)30-5)31-18-10-15(25)13(8-9-24(3,4)29)21(27)20(18)22(19)28/h6,10-11,25-27,29H,7-9H2,1-5H3
Mol Wt
428.4810000000002
Smiles
CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)CCC(C)(C)O)O)O)OC)C
Mol Log P
4.283800000000006
In Ch Ikey
JSXIWUDODLMCGG-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/04220.mol2
Reference
5319
Num Hdonors
4
Drug Likeness
0.341
Num Hacceptors
7
Isomeric Smiles
CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)CCC(C)(C)O)O)O)OC)C
Canonical Smiles
CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)CCC(C)(C)O)O)O)OC)C
Herb Alias Names
149155-01-11,3,6-trihydroxy-2-(3-hydroxy-3-methylbutyl)-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-oneCHEMBL42175161,3,6-Trihydroxy-2-(3-hydroxy-3-methylbutyl)-7-methoxy-8-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one1,3,6-TRIHYDROXY-2-(3-HYDROXY-3-METHYLBUTYL)-7-METHOXY-8-(3-METHYLBUT-2-EN-1-YL)XANTHEN-9-ONECHEBI:228859HY-N6251BDBM50454320AKOS037514963
Molecular Weight
428.5 g/mol
Molecular Formula
C24H28O7
Molecular Formula
C24H28O7
Num Rotatable Bonds
6