Relationship Network
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30248
- Core Entity Id
- 36806
- Source Entity Count
- 1
- Preferred Name
- Pluviatilol-gamma,gamma-dimethylallyl ether
- Name En
- Pubchem Id
- 10670015
- Smiles Canonical
- CC(=CCC1=CC(=C(C2=C1C(=O)C3=C(O2)C(=C(C=C3O)OC)CC=C(C)C)O)OC)C
- Molecular Formula
- C25H28O6
- Molecular Weight
- 424.4930
- Inchikey
- ZAAAUPCCIDWPPI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H28O6/c1-13(2)7-9-15-11-19(30-6)22(27)25-20(15)23(28)21-17(26)12-18(29-5)16(24(21)31-25)10-8-14(3)4/h7-8,11-12,26-27H,9-10H2,1-6H3
- Isomeric Smiles
- CC(=CCC1=CC(=C(C2=C1C(=O)C3=C(O2)C(=C(C=C3O)OC)CC=C(C)C)O)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 5.3920
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pluviatilol-gamma,gamma-dimethylallyl ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pluviatilol-gamma,gamma-dimethylallyl ether
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pluviatilol-gamma,gamma-dimethylallyl ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,5-Dihydroxy-3,6-dimethoxy-4,8-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5-Dihydroxy-3,6-dimethoxy-4,8-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-Dihydroxy-3,6-dimethoxy-4,8-diprenylxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-Dihydroxy-3,6-dimethoxy-4,8-diprenylxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5-dihydroxy-3,6-dimethoxy-4,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-dihydroxy-3,6-dimethoxy-4,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5-dihydroxy-3,6-dimethoxy-4,8-bis(3-methylbut-2-enyl)xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-dihydroxy-3,6-dimethoxy-4,8-bis(3-methylbut-2-enyl)xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4178-45-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
4178-45-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175405
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175405
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101144329
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101144329
Role
alias
Source
HERB_v2
Preferred
No
Name
Dulxanthone C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dulxanthone C
Role
alias
Source
HERB_v2
Preferred
No
Name
pluviatilol-γ, γ-dimethylallyl ether
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1,5-Dihydroxy-3,6-dimethoxy-4,8-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-one1,5-Dihydroxy-3,6-dimethoxy-4,8-diprenylxanthone1,5-dihydroxy-3,6-dimethoxy-4,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one1,5-dihydroxy-3,6-dimethoxy-4,8-bis(3-methylbut-2-enyl)xanthen-9-one4178-45-4CHEBI:175405DTXSID101144329Dulxanthone Cpluviatilol-γ, γ-dimethylallyl ether
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040273
Tcmid
17558
Pub Chem
10670015
Tcmbank
TCMBANKIN012982
Etcm Ingredient
Pluviatilol-gamma,gamma-dimethylallyl ether
Itcmdb Generated
ITX-INGREDIENT-8473459FEF36
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H28O6/c1-13(2)7-9-15-11-19(30-6)22(27)25-20(15)23(28)21-17(26)12-18(29-5)16(24(21)31-25)10-8-14(3)4/h7-8,11-12,26-27H,9-10H2,1-6H3
Mol Wt
424.4930000000002
Smiles
CC(=CCC1=CC(=C(C2=C1C(=O)C3=C(O2)C(=C(C=C3O)OC)CC=C(C)C)O)OC)C
Mol Log P
5.392000000000006
In Ch Ikey
ZAAAUPCCIDWPPI-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.407
Num Hacceptors
6
Isomeric Smiles
CC(=CCC1=CC(=C(C2=C1C(=O)C3=C(O2)C(=C(C=C3O)OC)CC=C(C)C)O)OC)C
Canonical Smiles
CC(=CCC1=CC(=C(C2=C1C(=O)C3=C(O2)C(=C(C=C3O)OC)CC=C(C)C)O)OC)C
Herb Alias Names
Dulxanthone CCHEBI:175405DTXSID1011443291,5-dihydroxy-3,6-dimethoxy-4,8-bis(3-methylbut-2-enyl)xanthen-9-one4178-45-41,5-Dihydroxy-3,6-dimethoxy-4,8-diprenylxanthone1,5-Dihydroxy-3,6-dimethoxy-4,8-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-one1,5-dihydroxy-3,6-dimethoxy-4,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
Molecular Weight
424.190
Molecular Formula
C25H28O6
Molecular Formula
C25H28O6
Molecular Formula
C25H28O6
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.711
Quantitative Estimate Of Drug Likeness（Qed）
0.619