Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13995
- Core Entity Id
- 18723
- Source Entity Count
- 1
- Preferred Name
- Celebixanthone
- Name En
- Pubchem Id
- 70680260
- Smiles Canonical
- CC(=CCC1=C2C(=C(C(=C1OC)O)O)OC3=CC=CC(=C3C2=O)O)C
- Molecular Formula
- C19H18O6
- Molecular Weight
- 342.3470
- Inchikey
- OQPZXQVAOOHEFP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H18O6/c1-9(2)7-8-10-13-15(21)14-11(20)5-4-6-12(14)25-19(13)17(23)16(22)18(10)24-3/h4-7,20,22-23H,8H2,1-3H3
- Isomeric Smiles
- CC(=CCC1=C2C(=C(C(=C1OC)O)O)OC3=CC=CC(=C3C2=O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.5803
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Celebixanthone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Celebixanthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Celebixanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Celebixanthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
黄牛木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG NIU MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Oxwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
19274-65-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
19274-65-8
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,8-trihydroxy-2-methoxy-1-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,8-trihydroxy-2-methoxy-1-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,8-trihydroxy-2-methoxy-1-(3-methylbut-2-enyl)xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,8-trihydroxy-2-methoxy-1-(3-methylbut-2-enyl)xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65606
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65606
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27134072
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27134072
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黄牛木HUANG NIU MUCommon Oxwood19274-65-83,4,8-trihydroxy-2-methoxy-1-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one3,4,8-trihydroxy-2-methoxy-1-(3-methylbut-2-enyl)xanthen-9-oneCHEBI:65606Q27134072
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020033
Npass
NPC73903
Tcmid
3370
Pub Chem
70680260
Tcmbank
TCMBANKIN042341
Etcm Ingredient
Celebixanthone
Itcmdb Generated
ITX-INGREDIENT-F0679B7DBD11
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H18O6/c1-9(2)7-8-10-13-15(21)14-11(20)5-4-6-12(14)25-19(13)17(23)16(22)18(10)24-3/h4-7,20,22-23H,8H2,1-3H3
Mol Wt
342.3470000000001
Mol Log P
3.580300000000002
In Ch Ikey
OQPZXQVAOOHEFP-UHFFFAOYSA-N
Tcm Name
黄牛木
Tcm Name2
HUANG NIU MU
Mol2 Path
/TCM_database/2007_3d_all/03370.mol2
Reference
4423
Num Hdonors
3
Tcm Name En
Common Oxwood
Drug Likeness
0.382
Num Hacceptors
6
Isomeric Smiles
CC(=CCC1=C2C(=C(C(=C1OC)O)O)OC3=CC=CC(=C3C2=O)O)C
Canonical Smiles
CC(=CCC1=C2C(=C(C(=C1OC)O)O)OC3=CC=CC(=C3C2=O)O)C
Herb Alias Names
CHEBI:656063,4,8-trihydroxy-2-methoxy-1-(3-methylbut-2-en-1-yl)-9H-xanthen-9-oneQ271340723,4,8-trihydroxy-2-methoxy-1-(3-methylbut-2-enyl)xanthen-9-one19274-65-8
Molecular Weight
342.110
Molecular Weight
342.3 g/mol
Molecular Formula
C19H18O6
Molecular Formula
C19H18O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.074
Quantitative Estimate Of Drug Likeness（Qed）
0.709