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
- 16632
- Core Entity Id
- 21655
- Source Entity Count
- 1
- Preferred Name
- Demethylcalabaxanthone
- Name En
- Pubchem Id
- 509270
- Smiles Canonical
- CC(=CCC1=C(C=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(C=C4)(C)C)O)O)C
- Molecular Formula
- C23H22O5
- Molecular Weight
- 378.4240
- Inchikey
- SDKLJUCURHMDBQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H22O5/c1-12(2)5-6-13-15(24)7-8-16-19(13)22(26)20-18(27-16)11-17-14(21(20)25)9-10-23(3,4)28-17/h5,7-11,24-25H,6H2,1-4H3
- Isomeric Smiles
- CC(=CCC1=C(C=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(C=C4)(C)C)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.0503
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Demethylcalabaxanthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Demethylcalabaxanthone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Demethylcalabaxanthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Demethylcalabaxanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
倒捻子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DAO NIAN ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mangosteen
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
106897-03-4
Role
alias
Source
HERB_v2
Preferred
No
Name
106897-03-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H,6H-pyrano[3,2-b]xanthen-6-one, 5,8-dihydroxy-2,2-dimethyl-7-(3-methyl-2-butenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H,6H-pyrano[3,2-b]xanthen-6-one, 5,8-dihydroxy-2,2-dimethyl-7-(3-methyl-2-butenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,6-dihydro-1,11-dioxatetracen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,6-dihydro-1,11-dioxatetracen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano(3,2-b)xanthen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:178984
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:178984
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL564653
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL564653
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501314283
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501314283
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
倒捻子DAO NIAN ZIMangosteen106897-03-42H,6H-pyrano[3,2-b]xanthen-6-one, 5,8-dihydroxy-2,2-dimethyl-7-(3-methyl-2-butenyl)-5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,6-dihydro-1,11-dioxatetracen-6-one5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano(3,2-b)xanthen-6-one5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-oneCHEBI:178984CHEMBL564653DTXSID501314283
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023237
Npass
NPC178964
Tcmid
5063
Pub Chem
509270
Tcmbank
TCMBANKIN048978
Etcm Ingredient
Demethylcalabaxanthone
Itcmdb Generated
ITX-INGREDIENT-C53F6CE4D304
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H22O5/c1-12(2)5-6-13-15(24)7-8-16-19(13)22(26)20-18(27-16)11-17-14(21(20)25)9-10-23(3,4)28-17/h5,7-11,24-25H,6H2,1-4H3
Mol Wt
378.4240000000001
Mol Log P
5.050300000000005
In Ch Ikey
SDKLJUCURHMDBQ-UHFFFAOYSA-N
Tcm Name
倒捻子
Tcm Name2
DAO NIAN ZI
Mol2 Path
/TCM_database/2007_3d_all/05064.mol2
Reference
1619, 4358
Num Hdonors
2
Tcm Name En
Mangosteen
Drug Likeness
0.482
Num Hacceptors
5
Isomeric Smiles
CC(=CCC1=C(C=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(C=C4)(C)C)O)O)C
Canonical Smiles
CC(=CCC1=C(C=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(C=C4)(C)C)O)O)C
Herb Alias Names
5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one106897-03-45,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,6-dihydro-1,11-dioxatetracen-6-one5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano(3,2-b)xanthen-6-oneCHEMBL564653CHEBI:178984DTXSID5013142832H,6H-pyrano[3,2-b]xanthen-6-one, 5,8-dihydroxy-2,2-dimethyl-7-(3-methyl-2-butenyl)-
Molecular Weight
378.150
Molecular Weight
378.4 g/mol
Molecular Formula
C23H22O5
Molecular Formula
C23H22O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.766
Quantitative Estimate Of Drug Likeness（Qed）
0.482