Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6871
- Core Entity Id
- 10817
- Source Entity Count
- 1
- Preferred Name
- 5-chloro-1,6-dihydroxy-3-methoxy-8-methyl-xanthone
- Name En
- Pubchem Id
- 5384285
- Smiles Canonical
- CC1=CC(=C(C2=C1C(=O)C3=C(C=C(C=C3O2)OC)O)Cl)O
- Molecular Formula
- C15H11ClO5
- Molecular Weight
- 306.7010
- Inchikey
- CCCPQTCGPQONAG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H11ClO5/c1-6-3-9(18)13(16)15-11(6)14(19)12-8(17)4-7(20-2)5-10(12)21-15/h3-5,17-18H,1-2H3
- Isomeric Smiles
- CC1=CC(=C(C2=C1C(=O)C3=C(C=C(C=C3O2)OC)O)Cl)O
- Cas Id
- Ob Score
- Mol Logp
- 3.3278
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Chloro-1,6-dihydroxy-3-methoxy-8-methylxanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-Chloro-1,6-dihydroxy-3-methoxy-8-methylxanthone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-chloro-1,6-dihydroxy-3-methoxy-8-methyl-xanthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-chloro-1,6-dihydroxy-3-methoxy-8-methyl-xanthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
黄海棠
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HAI TANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Giant St.John’swort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
23460-01-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
23460-01-7
Role
alias
Source
HERB_v2
Preferred
No
Name
4-CHLORO-3,8-DIHYDROXY-6-METHOXY-1-METHYL-9H-XANTHEN-9-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
4-CHLORO-3,8-DIHYDROXY-6-METHOXY-1-METHYL-9H-XANTHEN-9-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-chloro-3,8-dihydroxy-6-methoxy-1-methylxanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-chloro-3,8-dihydroxy-6-methoxy-1-methylxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:144246
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:144246
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00419512
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00419512
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-319946
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC319946
Role
alias
Source
HERB_v2
Preferred
No
Name
XANTHONE 2
Role
alias
Source
HERB_v2
Preferred
No
Name
XANTHONE 2
Role
alias
Source
itcmdb_public
Preferred
No
Name
vinetorin
Role
alias
Source
HERB_v2
Preferred
No
Name
vinetorin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-Chloro-1,6-dihydroxy-3-methoxy-8-methylxanthone黄海棠HUANG HAI TANGGiant St.John’swort23460-01-74-CHLORO-3,8-DIHYDROXY-6-METHOXY-1-METHYL-9H-XANTHEN-9-ONE4-chloro-3,8-dihydroxy-6-methoxy-1-methylxanthen-9-oneCHEBI:144246DTXSID00419512NSC-319946NSC319946XANTHONE 2vinetorin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011493
Npass
NPC62223
Tcmid
3549
Pub Chem
5384285
Tcmbank
TCMBANKIN000514TCMBANKIN009639
Etcm Ingredient
5-Chloro-1,6-dihydroxy-3-methoxy-8-methylxanthone
Itcmdb Generated
ITX-INGREDIENT-9C2B3801A0F4ITX-INGREDIENT-C76DFF8D2A83
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H11ClO5/c1-6-3-9(18)13(16)15-11(6)14(19)12-8(17)4-7(20-2)5-10(12)21-15/h3-5,17-18H,1-2H3
Mol Wt
306.701
Smiles
CC1=CC(=C(C2=C1C(=O)C3=C(C=C(C=C3O2)OC)O)Cl)O
Mol Log P
3.327820000000002
In Ch Ikey
CCCPQTCGPQONAG-UHFFFAOYSA-N
Tcm Name
黄海棠
Tcm Name2
HUANG HAI TANG
Mol2 Path
/TCM_database/2007_3d_all/03549.mol2
Reference
2398
Num Hdonors
2
Tcm Name En
Giant St.John’swort
Drug Likeness
0.674
Num Hacceptors
5
Isomeric Smiles
CC1=CC(=C(C2=C1C(=O)C3=C(C=C(C=C3O2)OC)O)Cl)O
Canonical Smiles
CC1=CC(=C(C2=C1C(=O)C3=C(C=C(C=C3O2)OC)O)Cl)O
Herb Alias Names
vinetorin23460-01-7NSC3199464-chloro-3,8-dihydroxy-6-methoxy-1-methylxanthen-9-oneXANTHONE 2DTXSID00419512CHEBI:144246NSC-3199464-CHLORO-3,8-DIHYDROXY-6-METHOXY-1-METHYL-9H-XANTHEN-9-ONE
Molecular Weight
306.030
Molecular Weight
306.7 g/mol
Molecular Formula
C15H11ClO5
Molecular Formula
C15H11ClO5
Molecular Formula
C15H11ClO5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.906
Quantitative Estimate Of Drug Likeness（Qed）
0.674