Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33267
- Core Entity Id
- 40168
- Source Entity Count
- 1
- Preferred Name
- Shizukanolide f
- Name En
- Pubchem Id
- 14287462
- Smiles Canonical
- CC12C=C3C(=C(C(=O)O3)CO)CC1C(C4C2C4)CO
- Molecular Formula
- C15H18O4
- Molecular Weight
- 262.3050
- Inchikey
- ULWLTEZXDAFDPV-DIZHWTHNSA-N
- Inchi
- InChI=1S/C15H18O4/c1-15-4-13-8(10(6-17)14(18)19-13)3-12(15)9(5-16)7-2-11(7)15/h4,7,9,11-12,16-17H,2-3,5-6H2,1H3/t7-,9-,11-,12+,15+/m1/s1
- Isomeric Smiles
- C[C@@]12C=C3C(=C(C(=O)O3)CO)C[C@H]1[C@@H]([C@@H]4[C@H]2C4)CO
- Cas Id
- Ob Score
- Mol Logp
- 1.0004
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Shizukanolide f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Shizukanolide f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
shizukanolide f
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,9S,10R,12S,13R)-4,13-bis(hydroxymethyl)-9-methyl-6-oxatetracyclo(7.4.0.03,7.010,12)trideca-3,7-dien-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,9S,10R,12S,13R)-4,13-bis(hydroxymethyl)-9-methyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
120061-96-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
120061-96-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032961887
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032961887
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cycloprop[2,3]indeno[5,6-b]furan-2(4H)-one, 4a,5,5a,6,6a,6b-hexahydro-3,5-bis(hydroxymethyl)-6b-methyl-, (4aS,5R,5aS,6aR,6bS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cycloprop[2,3]indeno[5,6-b]furan-2(4H)-one, 4a,5,5a,6,6a,6b-hexahydro-3,5-bis(hydroxymethyl)-6b-methyl-, (4aS,5R,5aS,6aR,6bS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
F94003
Role
alias
Source
itcmdb_public
Preferred
No
Name
F94003
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,9S,10R,12S,13R)-4,13-bis(hydroxymethyl)-9-methyl-6-oxatetracyclo(7.4.0.03,7.010,12)trideca-3,7-dien-5-one(1S,9S,10R,12S,13R)-4,13-bis(hydroxymethyl)-9-methyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one120061-96-3AKOS032961887Cycloprop[2,3]indeno[5,6-b]furan-2(4H)-one, 4a,5,5a,6,6a,6b-hexahydro-3,5-bis(hydroxymethyl)-6b-methyl-, (4aS,5R,5aS,6aR,6bS)-F94003
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043936
Tcmid
19829
Pub Chem
14287462
Tcmbank
TCMBANKIN039711
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H18O4/c1-15-4-13-8(10(6-17)14(18)19-13)3-12(15)9(5-16)7-2-11(7)15/h4,7,9,11-12,16-17H,2-3,5-6H2,1H3/t7-,9-,11-,12+,15+/m1/s1
Mol Wt
262.3049999999999
Smiles
CC12C=C3C(=C(C(=O)O3)CO)CC1C(C4C2C4)CO
Mol Log P
1.0004
In Ch Ikey
ULWLTEZXDAFDPV-DIZHWTHNSA-N
Mol2 Path
/TCM_database/2007_3d_all/19844.mol2
Reference
660, 1521
Num Hdonors
2
Drug Likeness
0.729
Num Hacceptors
4
Isomeric Smiles
C[C@@]12C=C3C(=C(C(=O)O3)CO)C[C@H]1[C@@H]([C@@H]4[C@H]2C4)CO
Canonical Smiles
CC12C=C3C(=C(C(=O)O3)CO)CC1C(C4C2C4)CO
Herb Alias Names
120061-96-3(1S,9S,10R,12S,13R)-4,13-bis(hydroxymethyl)-9-methyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-oneCycloprop[2,3]indeno[5,6-b]furan-2(4H)-one, 4a,5,5a,6,6a,6b-hexahydro-3,5-bis(hydroxymethyl)-6b-methyl-, (4aS,5R,5aS,6aR,6bS)-(1S,9S,10R,12S,13R)-4,13-bis(hydroxymethyl)-9-methyl-6-oxatetracyclo(7.4.0.03,7.010,12)trideca-3,7-dien-5-oneAKOS032961887F94003
Molecular Weight
262.3 g/mol
Molecular Formula
C15H18O4
Molecular Formula
C15H18O4
Num Rotatable Bonds
2