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
- 6711
- Core Entity Id
- 10639
- Source Entity Count
- 1
- Preferred Name
- 5,7-dihydroxy-8-methoxy-2-methyl-1,4-naphthoquinone
- Name En
- Pubchem Id
- 71591493
- Smiles Canonical
- CC1=C(C(=O)C2=CC(=C(C(=C2C1=O)C(C)C)OC)O)C3=C(C4=CC(=O)C(=O)C(=C4C(=C3C)O)C(C)C)O
- Molecular Formula
- C29H28O8
- Molecular Weight
- 504.5350
- Inchikey
- NFRDYSZXZIJZQR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C29H28O8/c1-10(2)18-22-14(8-16(30)28(18)36)26(34)20(12(5)24(22)32)21-13(6)25(33)23-15(27(21)35)9-17(31)29(37-7)19(23)11(3)4/h8-11,31-32,34H,1-7H3
- Isomeric Smiles
- CC1=C(C(=O)C2=CC(=C(C(=C2C1=O)C(C)C)OC)O)C3=C(C4=CC(=O)C(=O)C(=C4C(=C3C)O)C(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8355
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,7-dihydroxy-8-methoxy-2-methyl-1,4-naphthoquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,7-dihydroxy-8-methoxy-2-methyl-1,4-naphthoquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,7-dihydroxy-8-methoxy-2-methyl-1,4-naphthoquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011300
Npass
NPC120619
Tcmid
33551
Pub Chem
71591493
Tcmbank
TCMBANKIN014610
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H28O8/c1-10(2)18-22-14(8-16(30)28(18)36)26(34)20(12(5)24(22)32)21-13(6)25(33)23-15(27(21)35)9-17(31)29(37-7)19(23)11(3)4/h8-11,31-32,34H,1-7H3
Mol Wt
504.5350000000003
Smiles
CC1=C(C(=O)C2=CC(=C(C(=C2C1=O)C(C)C)OC)O)C3=C(C4=CC(=O)C(=O)C(=C4C(=C3C)O)C(C)C)O
Mol Log P
2.835520000000001
In Ch Ikey
NFRDYSZXZIJZQR-UHFFFAOYSA-N
Num Hdonors
3
Drug Likeness
0.427
Num Hacceptors
8
Isomeric Smiles
CC1=C(C(=O)C2=CC(=C(C(=C2C1=O)C(C)C)OC)O)C3=C(C4=CC(=O)C(=O)C(=C4C(=C3C)O)C(C)C)O
Canonical Smiles
CC1=C(C(=O)C2=CC(=C(C(=C2C1=O)C(C)C)OC)O)C3=C(C4=CC(=O)C(=O)C(=C4C(=C3C)O)C(C)C)O
Molecular Formula
C29H28O8
Molecular Formula
C29H28O8
Num Rotatable Bonds
4