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
- 8397
- Core Entity Id
- 12504
- Source Entity Count
- 1
- Preferred Name
- 7-hydroxy-5,6-dimethoxy-1,4-phenanthrene-quinone
- Name En
- Pubchem Id
- 86032430
- Smiles Canonical
- COC1=C(C=C2C=CC3=C(C2=C1OC)C(=O)C=CC3=O)O
- Molecular Formula
- C16H12O5
- Molecular Weight
- 284.2670
- Inchikey
- KMYRVQBRKKRMGD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O5/c1-20-15-12(19)7-8-3-4-9-10(17)5-6-11(18)14(9)13(8)16(15)21-2/h3-7,19H,1-2H3
- Isomeric Smiles
- COC1=C(C=C2C=CC3=C(C2=C1OC)C(=O)C=CC3=O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.4978
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.9170
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Hydroxy-5,6-dimethoxy-1,4-phenanthrene-quinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-hydroxy-5,6-dimethoxy-1,4-phenanthrene-quinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-hydroxy-5,6-dimethoxy-1,4-phenanthrene-quinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-hydroxy-5,6-dimethoxy-1,4-phenanthrene-quinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013240
Tcmid
10035
Pub Chem
86032430
Tcmbank
TCMBANKIN044598
Etcm Ingredient
7-Hydroxy-5,6-dimethoxy-1,4-phenanthrene-quinone
Itcmdb Generated
ITX-INGREDIENT-13209762935B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H12O5/c1-20-15-12(19)7-8-3-4-9-10(17)5-6-11(18)14(9)13(8)16(15)21-2/h3-7,19H,1-2H3
Mol Wt
284.2669999999999
Mol Log P
2.497800000000001
In Ch Ikey
KMYRVQBRKKRMGD-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/10036.mol2
Reference
5025
Num Hdonors
1
Drug Likeness
0.917
Num Hacceptors
5
Isomeric Smiles
COC1=C(C=C2C=CC3=C(C2=C1OC)C(=O)C=CC3=O)O
Canonical Smiles
COC1=C(C=C2C=CC3=C(C2=C1OC)C(=O)C=CC3=O)O
Molecular Weight
282.090
Molecular Formula
C17H14O4
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.899
Quantitative Estimate Of Drug Likeness（Qed）
0.918