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
- 21891
- Core Entity Id
- 27517
- Source Entity Count
- 1
- Preferred Name
- Hyperxanthone
- Name En
- Pubchem Id
- 14757909
- Smiles Canonical
- CC1(C=CC2=C(O1)C(=CC3=C2C(=O)C4=C(O3)C=C(C=C4)O)O)C
- Molecular Formula
- C18H14O5
- Molecular Weight
- 310.3050
- Inchikey
- GQAYMLKLFVVQQH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H14O5/c1-18(2)6-5-11-15-14(8-12(20)17(11)23-18)22-13-7-9(19)3-4-10(13)16(15)21/h3-8,19-20H,1-2H3
- Isomeric Smiles
- CC1(C=CC2=C(O1)C(=CC3=C2C(=O)C4=C(O3)C=C(C=C4)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.5416
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hyperxanthone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hyperxanthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hyperxanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hyperxanthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
元宝草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN BAO CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sampson St.John’swort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5,9-dihydroxy-3,3-dimethylpyrano(3,2-a)xanthen-12-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,9-dihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,9-dihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,9-dihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
99481-41-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
99481-41-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763028
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763028
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
元宝草YUAN BAO CAOSampson St.John’swort5,9-dihydroxy-3,3-dimethylpyrano(3,2-a)xanthen-12-one5,9-dihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12(3H)-one5,9-dihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one99481-41-1AKOS040763028
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029839
Npass
NPC245673
Tcmid
10889
Pub Chem
14757909
Tcmbank
TCMBANKIN043751
Etcm Ingredient
Hyperxanthone
Itcmdb Generated
ITX-INGREDIENT-27753E0E8F0E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H14O5/c1-18(2)6-5-11-15-14(8-12(20)17(11)23-18)22-13-7-9(19)3-4-10(13)16(15)21/h3-8,19-20H,1-2H3
Mol Wt
310.305
Mol Log P
3.541600000000003
In Ch Ikey
GQAYMLKLFVVQQH-UHFFFAOYSA-N
Tcm Name
元宝草
Tcm Name2
YUAN BAO CAO
Mol2 Path
/TCM_database/2007_3d_all/10890.mol2
Reference
4055
Num Hdonors
2
Tcm Name En
Sampson St.John’swort
Drug Likeness
0.621
Num Hacceptors
5
Isomeric Smiles
CC1(C=CC2=C(O1)C(=CC3=C2C(=O)C4=C(O3)C=C(C=C4)O)O)C
Canonical Smiles
CC1(C=CC2=C(O1)C(=CC3=C2C(=O)C4=C(O3)C=C(C=C4)O)O)C
Herb Alias Names
99481-41-15,9-dihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12(3H)-one5,9-dihydroxy-3,3-dimethylpyrano(3,2-a)xanthen-12-one5,9-dihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-oneAKOS040763028
Molecular Weight
358.110
Molecular Weight
310.3 g/mol
Molecular Formula
C19H18O7
Molecular Formula
C18H14O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.375
Quantitative Estimate Of Drug Likeness（Qed）
0.322