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
- 3730
- Core Entity Id
- 7333
- Source Entity Count
- 1
- Preferred Name
- 3,8-dihydroxy-6-methoxy-2-isopropyl-1,4-naphthoquinone
- Name En
- Pubchem Id
- 71591523
- Smiles Canonical
- CC1=C(C(=O)C2=CC(=C(C(=C2C1=O)C(C)C)OC)O)C3=C(C(=O)C4=C(C(=C(C=C4C3=O)O)OC)C(C)C)C
- Molecular Formula
- C30H30O8
- Molecular Weight
- 518.5620
- Inchikey
- LFLDOFKTOALMOV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H30O8/c1-11(2)19-23-15(9-17(31)29(19)37-7)27(35)21(13(5)25(23)33)22-14(6)26(34)24-16(28(22)36)10-18(32)30(38-8)20(24)12(3)4/h9-12,31-32H,1-8H3
- Isomeric Smiles
- CC1=C(C(=O)C2=CC(=C(C(=C2C1=O)C(C)C)OC)O)C3=C(C(=O)C4=C(C(=C(C=C4C3=O)O)OC)C(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.4530
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,8-dihydroxy-6-methoxy-2-isopropyl-1,4-naphthoquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,8-dihydroxy-6-methoxy-2-isopropyl-1,4-naphthoquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,8-dihydroxy-6-methoxy-2-isopropyl-1,4-naphthoquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6,6'-Dimethoxyapogossypolone
Role
alias
Source
HERB_v2
Preferred
No
Name
6,6'-Dimethoxyapogossypolone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-2-(7-hydroxy-5-isopropyl-6-methoxy-3-methyl-1,4-dioxo-2-naphthyl)-5-isopropyl-6-methoxy-3-methyl-naphthalene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-2-(7-hydroxy-5-isopropyl-6-methoxy-3-methyl-1,4-dioxo-2-naphthyl)-5-isopropyl-6-methoxy-3-methyl-naphthalene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6,6'-Dimethoxyapogossypolone7-hydroxy-2-(7-hydroxy-5-isopropyl-6-methoxy-3-methyl-1,4-dioxo-2-naphthyl)-5-isopropyl-6-methoxy-3-methyl-naphthalene-1,4-dione
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007830
Npass
NPC64093
Tcmid
33552
Pub Chem
71591523
Tcmbank
TCMBANKIN009969
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H30O8/c1-11(2)19-23-15(9-17(31)29(19)37-7)27(35)21(13(5)25(23)33)22-14(6)26(34)24-16(28(22)36)10-18(32)30(38-8)20(24)12(3)4/h9-12,31-32H,1-8H3
Mol Wt
518.5620000000004
Smiles
CC1=C(C(=O)C2=CC(=C(C(=C2C1=O)C(C)C)OC)O)C3=C(C(=O)C4=C(C(=C(C=C4C3=O)O)OC)C(C)C)C
Mol Log P
5.453000000000005
In Ch Ikey
LFLDOFKTOALMOV-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.535
Num Hacceptors
8
Isomeric Smiles
CC1=C(C(=O)C2=CC(=C(C(=C2C1=O)C(C)C)OC)O)C3=C(C(=O)C4=C(C(=C(C=C4C3=O)O)OC)C(C)C)C
Canonical Smiles
CC1=C(C(=O)C2=CC(=C(C(=C2C1=O)C(C)C)OC)O)C3=C(C(=O)C4=C(C(=C(C=C4C3=O)O)OC)C(C)C)C
Herb Alias Names
6,6'-Dimethoxyapogossypolone7-hydroxy-2-(7-hydroxy-5-isopropyl-6-methoxy-3-methyl-1,4-dioxo-2-naphthyl)-5-isopropyl-6-methoxy-3-methyl-naphthalene-1,4-dione
Molecular Formula
C30H30O8
Molecular Formula
C30H30O8
Num Rotatable Bonds
5