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
- 21773
- Core Entity Id
- 27387
- Source Entity Count
- 1
- Preferred Name
- Hydroxydroserone
- Name En
- Pubchem Id
- 135473707
- Smiles Canonical
- CC1=C(C2=C(C=CC(=C2C(=O)C1=O)O)O)O
- Molecular Formula
- C11H8O5
- Molecular Weight
- 220.1800
- Inchikey
- RZOIAGZRNRAPBL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H8O5/c1-4-9(14)7-5(12)2-3-6(13)8(7)11(16)10(4)15/h2-3,12-14H,1H3
- Isomeric Smiles
- CC1=C(C2=C(C=CC(=C2C(=O)C1=O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.1522
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hydroxydroserone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hydroxydroserone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hydroxydroserone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hydroxydroserone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,4-Naphthoquinone, 3-methyl-2,5,8-trihydroxy-,
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Naphthoquinone, 3-methyl-2,5,8-trihydroxy-,
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,8-trihydroxy-2methyl-1,4-naphthoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,8-trihydroxy-2methyl-1,4-naphthoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
31039-66-4
Role
alias
Source
HERB_v2
Preferred
No
Name
31039-66-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,8-trihydroxy-7-methylnaphthalene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,8-trihydroxy-7-methylnaphthalene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1915218
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1915218
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00953148
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00953148
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5810491
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5810491
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,4-Naphthoquinone, 3-methyl-2,5,8-trihydroxy-,3,5,8-trihydroxy-2methyl-1,4-naphthoquinone31039-66-45,6,8-trihydroxy-7-methylnaphthalene-1,4-dioneCHEMBL1915218DTXSID00953148SCHEMBL5810491
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029715
Tcmid
10059
Pub Chem
135473707
Tcmbank
TCMBANKIN024540
Etcm Ingredient
Hydroxydroserone
Itcmdb Generated
ITX-INGREDIENT-120CC4A6B60C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H8O5/c1-4-9(14)7-5(12)2-3-6(13)8(7)11(16)10(4)15/h2-3,12-14H,1H3
Mol Wt
220.18
Smiles
CC1=C(C2=C(C=CC(=C2C(=O)C1=O)O)O)O
Mol Log P
1.1522
In Ch Ikey
RZOIAGZRNRAPBL-UHFFFAOYSA-N
Num Hdonors
3
Drug Likeness
0.45
Num Hacceptors
5
Isomeric Smiles
CC1=C(C2=C(C=CC(=C2C(=O)C1=O)O)O)O
Canonical Smiles
CC1=C(C2=C(C=CC(=C2C(=O)C1=O)O)O)O
Herb Alias Names
31039-66-41,4-Naphthoquinone, 3-methyl-2,5,8-trihydroxy-,5,6,8-trihydroxy-7-methylnaphthalene-1,4-dioneSCHEMBL5810491CHEMBL1915218DTXSID009531483,5,8-trihydroxy-2methyl-1,4-naphthoquinone
Molecular Weight
220.040
Molecular Weight
220.18 g/mol
Molecular Formula
C11H8O5
Molecular Formula
C11H8O5
Molecular Formula
C11H8O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.015
Quantitative Estimate Of Drug Likeness（Qed）
0.381