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
- 4409
- Core Entity Id
- 8089
- Source Entity Count
- 1
- Preferred Name
- 3-geranyloxy-6-methyl-1,8-dihydroxyanthra-quinone
- Name En
- Pubchem Id
- 5785070
- Smiles Canonical
- CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OCC=C(C)CCC=C(C)C
- Molecular Formula
- C25H26O5
- Molecular Weight
- 406.4780
- Inchikey
- JVTPNJZXKNTJEF-OVCLIPMQSA-N
- Inchi
- InChI=1S/C25H26O5/c1-14(2)6-5-7-15(3)8-9-30-17-12-19-23(21(27)13-17)25(29)22-18(24(19)28)10-16(4)11-20(22)26/h6,8,10-13,26-27H,5,7,9H2,1-4H3/b15-8+
- Isomeric Smiles
- CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC/C=C(\C)/CCC=C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.2531
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-geranyloxy-6-methyl-1,8-dihydroxyanthra-quinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-geranyloxy-6-methyl-1,8-dihydroxyanthra-quinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-geranyloxy-6-methyl-1,8-dihydroxyanthra-quinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3'-Geranyloxyemodin
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-Geranyloxyemodin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,8-dihydroxy-6-methylanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,8-dihydroxy-6-methylanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
87605-71-8
Role
alias
Source
HERB_v2
Preferred
No
Name
87605-71-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1800228
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1800228
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90420955
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90420955
Role
alias
Source
itcmdb_public
Preferred
No
Name
GERAMYLOXYEMODIN
Role
alias
Source
HERB_v2
Preferred
No
Name
GERAMYLOXYEMODIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
Geranyloxyemodin
Role
alias
Source
HERB_v2
Preferred
No
Name
Geranyloxyemodin
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC336244
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC336244
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16226325
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16226325
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16226326
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16226326
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3'-Geranyloxyemodin3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,8-dihydroxy-6-methylanthracene-9,10-dione87605-71-8CHEMBL1800228DTXSID90420955GERAMYLOXYEMODINGeranyloxyemodinNSC336244SCHEMBL16226325SCHEMBL16226326
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008570
Npass
NPC40356
Tcmid
8324
Pub Chem
5785070
Tcmbank
TCMBANKIN011964
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H26O5/c1-14(2)6-5-7-15(3)8-9-30-17-12-19-23(21(27)13-17)25(29)22-18(24(19)28)10-16(4)11-20(22)26/h6,8,10-13,26-27H,5,7,9H2,1-4H3/b15-8+
Mol Wt
406.4780000000002
Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OCC=C(C)CCC=C(C)C
Mol Log P
5.253120000000004
In Ch Ikey
JVTPNJZXKNTJEF-OVCLIPMQSA-N
Num Hdonors
2
Drug Likeness
0.546
Num Hacceptors
5
Isomeric Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC/C=C(\C)/CCC=C(C)C
Canonical Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OCC=C(C)CCC=C(C)C
Herb Alias Names
Geranyloxyemodin87605-71-83-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,8-dihydroxy-6-methylanthracene-9,10-dione3'-GeranyloxyemodinNSC336244GERAMYLOXYEMODINCHEMBL1800228SCHEMBL16226325SCHEMBL16226326DTXSID90420955
Molecular Weight
406.5 g/mol
Molecular Formula
C25H26O5
Molecular Formula
C25H26O5
Num Rotatable Bonds
6