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
- 25611
- Core Entity Id
- 31663
- Source Entity Count
- 1
- Preferred Name
- Mansonone d
- Name En
- Pubchem Id
- 3083888
- Smiles Canonical
- CC1COC2=C1C3=C(C(=C2)C)C(=O)C(=O)C(=C3)C
- Molecular Formula
- C15H14O3
- Molecular Weight
- 242.2740
- Inchikey
- LTOSSAVPMIKCBC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H14O3/c1-7-5-11-12(9(3)6-18-11)10-4-8(2)14(16)15(17)13(7)10/h4-5,9H,6H2,1-3H3
- Isomeric Smiles
- CC1COC2=C1C3=C(C(=C2)C)C(=O)C(=O)C(=C3)C
- Cas Id
- Ob Score
- Mol Logp
- 2.6596
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mansonone d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mansonone d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
mansonone d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,5,8-Trimethyl-1,2-dihydronaphtho[2,1-b]furan-6,7-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5,8-Trimethyl-1,2-dihydronaphtho[2,1-b]furan-6,7-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5,8-trimethyl-1,2-dihydrobenzo[e][1]benzofuran-6,7-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5,8-trimethyl-1,2-dihydrobenzo[e][1]benzofuran-6,7-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
5090-86-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
5090-86-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL513280
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL513280
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80965143
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80965143
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C15H14O3/c1-7-5-11-12(9(3)6-18-11)10-4-8(2)14(16)15(17)13(7)10/h4-5,9H,6H2,1-3H3
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C15H14O3/c1-7-5-11-12(9(3)6-18-11)10-4-8(2)14(16)15(17)13(7)10/h4-5,9H,6H2,1-3H3
Role
alias
Source
itcmdb_public
Preferred
No
Name
LTOSSAVPMIKCBC-UHFFFAOYSA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
LTOSSAVPMIKCBC-UHFFFAOYSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphtho(2,1-b)furan-6,7-dione, 1,2-dihydro-1,5,8-triemthyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphtho(2,1-b)furan-6,7-dione, 1,2-dihydro-1,5,8-triemthyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL9863906
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL9863906
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,5,8-Trimethyl-1,2-dihydronaphtho[2,1-b]furan-6,7-dione1,5,8-trimethyl-1,2-dihydrobenzo[e][1]benzofuran-6,7-dione5090-86-8CHEMBL513280DTXSID80965143InChI=1/C15H14O3/c1-7-5-11-12(9(3)6-18-11)10-4-8(2)14(16)15(17)13(7)10/h4-5,9H,6H2,1-3H3LTOSSAVPMIKCBC-UHFFFAOYSA-Naphtho(2,1-b)furan-6,7-dione, 1,2-dihydro-1,5,8-triemthyl-SCHEMBL9863906
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034430
Npass
NPC279596
Tcmid
13507
Pub Chem
3083888
Tcmbank
TCMBANKIN039123
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H14O3/c1-7-5-11-12(9(3)6-18-11)10-4-8(2)14(16)15(17)13(7)10/h4-5,9H,6H2,1-3H3
Mol Wt
242.274
Smiles
CC1COC2=C1C3=C(C(=C2)C)C(=O)C(=O)C(=C3)C
Mol Log P
2.659620000000001
In Ch Ikey
LTOSSAVPMIKCBC-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/13514.mol2
Reference
2069, 2074
Num Hdonors
0
Drug Likeness
0.657
Num Hacceptors
3
Isomeric Smiles
CC1COC2=C1C3=C(C(=C2)C)C(=O)C(=O)C(=C3)C
Canonical Smiles
CC1COC2=C1C3=C(C(=C2)C)C(=O)C(=O)C(=C3)C
Herb Alias Names
5090-86-81,5,8-trimethyl-1,2-dihydrobenzo[e][1]benzofuran-6,7-dioneNaphtho(2,1-b)furan-6,7-dione, 1,2-dihydro-1,5,8-triemthyl-CHEMBL513280SCHEMBL9863906LTOSSAVPMIKCBC-UHFFFAOYSA-DTXSID809651431,5,8-Trimethyl-1,2-dihydronaphtho[2,1-b]furan-6,7-dioneInChI=1/C15H14O3/c1-7-5-11-12(9(3)6-18-11)10-4-8(2)14(16)15(17)13(7)10/h4-5,9H,6H2,1-3H3
Molecular Weight
242.27 g/mol
Molecular Formula
C15H14O3
Molecular Formula
C15H14O3
Num Rotatable Bonds
0