Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10874
- Core Entity Id
- 15250
- Source Entity Count
- 1
- Preferred Name
- Anislactone b
- Name En
- Pubchem Id
- 132427619
- Smiles Canonical
- CC12CCC3(C1(CC(=O)O2)C(C4(C3(COC4=O)C)C)O)O
- Molecular Formula
- C15H20O6
- Molecular Weight
- 296.3190
- Inchikey
- QMZMARJPDZSGFF-VDJJUMEISA-N
- Inchi
- InChI=1S/C15H20O6/c1-11-7-20-10(18)13(11,3)9(17)14-6-8(16)21-12(14,2)4-5-15(11,14)19/h9,17,19H,4-7H2,1-3H3/t9?,11-,12+,13+,14-,15+/m1/s1
- Isomeric Smiles
- C[C@]12CC[C@]3([C@]1(CC(=O)O2)C([C@@]4([C@]3(COC4=O)C)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.1472
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anislactone B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Anislactone B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Anislactone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Anislactone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
anislactone b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Anislactone B
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Anislactone B
Role
alias
Source
itcmdb_public
Preferred
No
Name
133005-42-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
133005-42-2
Role
alias
Source
HERB_v2
Preferred
No
Name
8H-Pentaleno(4,3a-b:1,2-c')difuran-2,8(1H)-dione, octahydro-5a,9-dihydroxy-3a,5b,8a-trimethyl-, (3aS,5aS,5bS,8aS,9R,9aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
8H-Pentaleno(4,3a-b:1,2-c')difuran-2,8(1H)-dione, octahydro-5a,9-dihydroxy-3a,5b,8a-trimethyl-, (3aS,5aS,5bS,8aS,9R,9aS)-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Anislactone B133005-42-28H-Pentaleno(4,3a-b:1,2-c')difuran-2,8(1H)-dione, octahydro-5a,9-dihydroxy-3a,5b,8a-trimethyl-, (3aS,5aS,5bS,8aS,9R,9aS)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016186
Tcmid
1286
Sym Map
SMIT22354
Pub Chem
132427619
Tcmbank
TCMBANKIN050321
Itcmdb Generated
ITX-INGREDIENT-9B602C977155
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H20O6/c1-11-7-20-10(18)13(11,3)9(17)14-6-8(16)21-12(14,2)4-5-15(11,14)19/h9,17,19H,4-7H2,1-3H3/t9?,11-,12+,13+,14-,15+/m1/s1
Mol Wt
296.319
Smiles
CC12CCC3(C1(CC(=O)O2)C(C4(C3(COC4=O)C)C)O)O
Mol Log P
0.1471999999999999
Version
v2
In Ch Ikey
QMZMARJPDZSGFF-VDJJUMEISA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/01286.mol2
Reference
1521, 3046
Num Hdonors
2
Drug Likeness
0.618
Num Hacceptors
6
Isomeric Smiles
C[C@]12CC[C@]3([C@]1(CC(=O)O2)C([C@@]4([C@]3(COC4=O)C)C)O)O
Canonical Smiles
CC12CCC3(C1(CC(=O)O2)C(C4(C3(COC4=O)C)C)O)O
Herb Alias Names
(-)-Anislactone B133005-42-28H-Pentaleno(4,3a-b:1,2-c')difuran-2,8(1H)-dione, octahydro-5a,9-dihydroxy-3a,5b,8a-trimethyl-, (3aS,5aS,5bS,8aS,9R,9aS)-
Molecular Weight
296.31 g/mol
Molecular Formula
C15H20O6
Molecular Formula
C15H20O6
Num Rotatable Bonds
0