IngredientID 66084
1,3-dihydroxy-5-methoxy-6-methoxymethyl-2-methyl-9,10-anthraquinone
C18H16O6
Relationship Network
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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 66084
- Core Entity Id
- 128733
- Source Entity Count
- 1
- Preferred Name
- 1,3-dihydroxy-5-methoxy-6-methoxymethyl-2-methyl-9,10-anthraquinone
- Name En
- Pubchem Id
- 132279745
- Smiles Canonical
- CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C(=C(C=C3)COC)OC)O
- Molecular Formula
- C18H16O6
- Molecular Weight
- 328.0900
- Inchikey
- CJIITGRVTVOESR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O6/c1-8-12(19)6-11-13(15(8)20)16(21)10-5-4-9(7-23-2)18(24-3)14(10)17(11)22/h4-6,19-20H,7H2,1-3H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.7000
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 93.1000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,3-dihydroxy-5-methoxy-6-methoxymethyl-2-methyl-9,10-anthraquinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
1,3-dihydroxy-5-methoxy-6-methoxymethyl-2-methyl-9,10-anthraquinone
Itcmdb Generated
ITX-INGREDIENT-AC4FA2B03AFB
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
328.090
Molecular Formula
C18H16O6
Fda Maximum Daily Dose (Fdamdd)
0.734
Quantitative Estimate Of Drug Likeness（Qed）
0.421