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
- 31966
- Core Entity Id
- 38721
- Source Entity Count
- 1
- Preferred Name
- Robustaquinone d
- Name En
- Pubchem Id
- 25201879
- Smiles Canonical
- CC1=C(C2=C(C=C1)C(=O)C3=CC(=C(C=C3C2=O)O)OC)O
- Molecular Formula
- C16H12O5
- Molecular Weight
- 284.2670
- Inchikey
- BVNMMZKNCPOEFW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O5/c1-7-3-4-8-13(14(7)18)16(20)9-5-11(17)12(21-2)6-10(9)15(8)19/h3-6,17-18H,1-2H3
- Isomeric Smiles
- CC1=C(C2=C(C=C1)C(=O)C3=CC(=C(C=C3C2=O)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.1902
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Robustaquinone D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Robustaquinone d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Robustaquinone d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
robustaquinone d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,7-dihydroxy-6-methoxy-2-methylanthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,7-dihydroxy-6-methoxy-2-methylanthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,7-dihydroxy-6-methoxy-2-methylanthraquinone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042368
Tcmid
18857
Pub Chem
25201879
Tcmbank
TCMBANKIN039161
Etcm Ingredient
Robustaquinone D
Itcmdb Generated
ITX-INGREDIENT-0C39D0A10DBA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H12O5/c1-7-3-4-8-13(14(7)18)16(20)9-5-11(17)12(21-2)6-10(9)15(8)19/h3-6,17-18H,1-2H3
Mol Wt
284.267
Smiles
CC1=C(C2=C(C=C1)C(=O)C3=CC(=C(C=C3C2=O)O)OC)O
Mol Log P
2.19022
In Ch Ikey
BVNMMZKNCPOEFW-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/18872.mol2
Reference
2276
Num Hdonors
2
Drug Likeness
0.715
Num Hacceptors
5
Isomeric Smiles
CC1=C(C2=C(C=C1)C(=O)C3=CC(=C(C=C3C2=O)O)OC)O
Canonical Smiles
CC1=C(C2=C(C=C1)C(=O)C3=CC(=C(C=C3C2=O)O)OC)O
Herb Alias Names
1,7-dihydroxy-6-methoxy-2-methylanthraquinone
Molecular Weight
284.070
Molecular Weight
284.26 g/mol
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.888
Quantitative Estimate Of Drug Likeness（Qed）
0.715