Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36531
- Core Entity Id
- 43798
- Source Entity Count
- 1
- Preferred Name
- Vismione d
- Name En
- Pubchem Id
- 5281573
- Smiles Canonical
- CC(=CCCC(=CCOC1=CC(=C2C(=C1)C=C3CC(CC(=O)C3=C2O)(C)O)O)C)C
- Molecular Formula
- C25H30O5
- Molecular Weight
- 410.5100
- Inchikey
- KZPCPZBBGCTGCN-LZYBPNLTSA-N
- Inchi
- InChI=1S/C25H30O5/c1-15(2)6-5-7-16(3)8-9-30-19-11-17-10-18-13-25(4,29)14-21(27)23(18)24(28)22(17)20(26)12-19/h6,8,10-12,26,28-29H,5,7,9,13-14H2,1-4H3/b16-8+
- Isomeric Smiles
- CC(=CCC/C(=C/COC1=CC(=C2C(=C1)C=C3CC(CC(=O)C3=C2O)(C)O)O)/C)C
- Cas Id
- 87605-72-9
- Ob Score
- 4.7840
- Mol Logp
- 5.2024
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vismione D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vismione D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Vismione D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Vismione d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vismione d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Psorospermum febrifugum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
87605-72-9
Role
alias
Source
HERB_v2
Preferred
No
Name
87605-72-9
Role
alias
Source
TCMBank
Preferred
No
Name
87605-72-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NQYNG
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NQYNG
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQYNG
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1Q6NH0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1Q6NH0
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6NH0
Role
alias
Source
HERB_v2
Preferred
No
Name
B676297K169 Vismione D
Role
alias
Source
itcmdb_public
Preferred
No
Name
B676297K169 Vismione D
Role
alias
Source
TCMBank
Preferred
No
Name
B676297K169 Vismione D
Role
alias
Source
HERB_v2
Preferred
No
Name
C09977
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:10000
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:10000
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:10000
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL487795
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL487795
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL487795
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-605104
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL16226259
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16226259
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16226259
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL16226261
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16226261
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16226261
Role
alias
Source
TCMBank
Preferred
No
Name
vismione d
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Psorospermum febrifugum6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one87605-72-9AC1NQYNGAC1Q6NH0B676297K169 Vismione DC09977CHEBI:10000CHEMBL487795NSC-605104SCHEMBL16226259SCHEMBL16226261
Cross References
Trusted external identifiers retained for this final record.
Cas
87605-72-9
Herb
HBIN048030
Npass
NPC149526
Tcmid
22535
Tcmsp
MOL000345
Sym Map
SMIT02966SMIT18191
Pub Chem
5281573
Tcmbank
TCMBANKIN047352
Etcm Ingredient
Vismione D
Itcmdb Generated
ITX-INGREDIENT-3D97D11CE724
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H30O5/c1-15(2)6-5-7-16(3)8-9-30-19-11-17-10-18-13-25(4,29)14-21(27)23(18)24(28)22(17)20(26)12-19/h6,8,10-12,26,28-29H,5,7,9,13-14H2,1-4H3/b16-8+
Mol Wt
410.5100000000002
Cas Id
87605-72-9
Mol Log P
5.202400000000007
Version
v1,v2
In Ch Ikey
KZPCPZBBGCTGCN-LZYBPNLTSA-N
Ob Score
4.7844.7840094.784009132
Suppress
1
Tcm Name2
Psorospermum febrifugum
Mol2 Path
/TCM_database/2007_3d_all/22551.mol2
Reference
658
Num Hdonors
3
Drug Likeness
0.57
Num Hacceptors
5
Isomeric Smiles
CC(=CCC/C(=C/COC1=CC(=C2C(=C1)C=C3CC(CC(=O)C3=C2O)(C)O)O)/C)C
Molecule Weight
410.55
Canonical Smiles
CC(=CCCC(=CCOC1=CC(=C2C(=C1)C=C3CC(CC(=O)C3=C2O)(C)O)O)C)C
Herb Alias Names
B676297K169 Vismione D87605-72-9CHEMBL487795CHEBI:100006-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-oneAC1NQYNGAC1Q6NH0SCHEMBL16226259SCHEMBL16226261
Molecular Weight
410.210
Molecular Weight
410.5
Molecular Formula
C25H30O5
Molecular Formula
C25H30O5
Num Rotatable Bonds
6
Link Ingredient Id
2966.0
Fda Maximum Daily Dose (Fdamdd)
0.862
Quantitative Estimate Of Drug Likeness（Qed）
0.570