Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6118
- Core Entity Id
- 9983
- Source Entity Count
- 1
- Preferred Name
- 4-hydroxysaprorthoquinone
- Name En
- Pubchem Id
- 5325817
- Smiles Canonical
- CC1=C(C2=C(C=C1)C=C(C(=O)C2=O)C(C)C)CCCC(C)(C)O
- Molecular Formula
- C20H26O3
- Molecular Weight
- 314.4250
- Inchikey
- QJYXXTULLNTAEX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H26O3/c1-12(2)16-11-14-9-8-13(3)15(7-6-10-20(4,5)23)17(14)19(22)18(16)21/h8-9,11-12,23H,6-7,10H2,1-5H3
- Isomeric Smiles
- CC1=C(C2=C(C=C1)C=C(C(=O)C2=O)C(C)C)CCCC(C)(C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.8934
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.8390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Hydroxysaprorthoquinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-hydroxysaprorthoquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-hydroxysaprorthoquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-hydroxysaprorthoquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-hydroxysaprothoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxysaprothoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50242319
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50242319
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL453303
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL453303
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C20H26O3/c1-12(2)16-11-14-9-8-13(3)15(7-6-10-20(4,5)23)17(14)19(22)18(16)21/h8-9,11-12,23H,6-7,10H2,1-5H
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C20H26O3/c1-12(2)16-11-14-9-8-13(3)15(7-6-10-20(4,5)23)17(14)19(22)18(16)21/h8-9,11-12,23H,6-7,10H2,1-5H
Role
alias
Source
itcmdb_public
Preferred
No
Name
PD182220
Role
alias
Source
itcmdb_public
Preferred
No
Name
PD182220
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-hydroxysaprothoquinoneBDBM50242319CHEMBL453303InChI=1/C20H26O3/c1-12(2)16-11-14-9-8-13(3)15(7-6-10-20(4,5)23)17(14)19(22)18(16)21/h8-9,11-12,23H,6-7,10H2,1-5HPD182220
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010573
Npass
NPC247976
Tcmid
10690
Pub Chem
5325817
Tcmbank
TCMBANKIN046425
Etcm Ingredient
4-Hydroxysaprorthoquinone
Itcmdb Generated
ITX-INGREDIENT-41EF47DFA63D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O3/c1-12(2)16-11-14-9-8-13(3)15(7-6-10-20(4,5)23)17(14)19(22)18(16)21/h8-9,11-12,23H,6-7,10H2,1-5H3
Mol Wt
314.425
Smiles
CC1=C(C2=C(C=C1)C=C(C(=O)C2=O)C(C)C)CCCC(C)(C)O
Mol Log P
3.893420000000003
In Ch Ikey
QJYXXTULLNTAEX-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/10691.mol2
Reference
4635
Num Hdonors
1
Drug Likeness
0.839
Num Hacceptors
3
Isomeric Smiles
CC1=C(C2=C(C=C1)C=C(C(=O)C2=O)C(C)C)CCCC(C)(C)O
Canonical Smiles
CC1=C(C2=C(C=C1)C=C(C(=O)C2=O)C(C)C)CCCC(C)(C)O
Herb Alias Names
4-hydroxysaprothoquinoneCHEMBL453303BDBM50242319PD182220InChI=1/C20H26O3/c1-12(2)16-11-14-9-8-13(3)15(7-6-10-20(4,5)23)17(14)19(22)18(16)21/h8-9,11-12,23H,6-7,10H2,1-5H
Molecular Weight
314.190
Molecular Weight
314.4 g/mol
Molecular Formula
C20H26O3
Molecular Formula
C20H26O3
Molecular Formula
C20H26O3
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.706
Quantitative Estimate Of Drug Likeness（Qed）
0.839