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
- 20993
- Core Entity Id
- 26519
- Source Entity Count
- 1
- Preferred Name
- Hallactone b
- Name En
- Pubchem Id
- 442036
- Smiles Canonical
- CC12CC3C(O3)C4(C1C(C5C6(C2=CC(=O)OC6C(C)(CS(=O)(=O)C)O)O5)OC4=O)C
- Molecular Formula
- C20H24O9S
- Molecular Weight
- 440.4700
- Inchikey
- AVQGMZMZZORTNF-KTFIAZJISA-N
- Inchi
- InChI=1S/C20H24O9S/c1-17-6-8-13(26-8)19(3)12(17)11(28-16(19)22)14-20(29-14)9(17)5-10(21)27-15(20)18(2,23)7-30(4,24)25/h5,8,11-15,23H,6-7H2,1-4H3/t8-,11-,12+,13-,14+,15+,17+,18-,19+,20-/m0/s1
- Isomeric Smiles
- C[C@]12C[C@H]3[C@H](O3)[C@]4([C@@H]1[C@@H]([C@@H]5[C@]6(C2=CC(=O)O[C@@H]6[C@](C)(CS(=O)(=O)C)O)O5)OC4=O)C
- Cas Id
- Ob Score
- Mol Logp
- -0.4897
- Num H Donors
- 1
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hallactone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hallactone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hallactone b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-[(2R)-2-hydroxy-1-methylsulfonylpropan-2-yl]-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-[(2R)-2-hydroxy-1-methylsulfonylpropan-2-yl]-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4R,4aS,5aR,5bS,5cR,7aR,7bR,8aS,9aS)-4-[(2R)-2-hydroxy-1-(methylsulfonyl)propan-2-yl]-7a,9a-dimethyl-5a,5b,5c,7a,7b,8a,9,9a-octahydro-2H,7H-oxireno[4,5][2]benzofuro[7,1-fg]oxireno[i]isochromene-2,7-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4R,4aS,5aR,5bS,5cR,7aR,7bR,8aS,9aS)-4-[(2R)-2-hydroxy-1-(methylsulfonyl)propan-2-yl]-7a,9a-dimethyl-5a,5b,5c,7a,7b,8a,9,9a-octahydro-2H,7H-oxireno[4,5][2]benzofuro[7,1-fg]oxireno[i]isochromene-2,7-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
35470-59-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
35470-59-8
Role
alias
Source
HERB_v2
Preferred
No
Name
C09105
Role
alias
Source
HERB_v2
Preferred
No
Name
C09105
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5607
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5607
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80331723
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80331723
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106823
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106823
Role
alias
Source
itcmdb_public
Preferred
No
Name
哈氏罗汉松
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HA SHI LUO HAN SONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hall Podocarpus*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-[(2R)-2-hydroxy-1-methylsulfonylpropan-2-yl]-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione(4R,4aS,5aR,5bS,5cR,7aR,7bR,8aS,9aS)-4-[(2R)-2-hydroxy-1-(methylsulfonyl)propan-2-yl]-7a,9a-dimethyl-5a,5b,5c,7a,7b,8a,9,9a-octahydro-2H,7H-oxireno[4,5][2]benzofuro[7,1-fg]oxireno[i]isochromene-2,7-dione35470-59-8C09105CHEBI:5607DTXSID80331723Q27106823哈氏罗汉松HA SHI LUO HAN SONGHall Podocarpus*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028753
Npass
NPC190041
Tcmid
9196
Pub Chem
442036
Tcmbank
TCMBANKIN004472TCMBANKIN054076
Itcmdb Generated
ITX-INGREDIENT-9D3919CDA629
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24O9S/c1-17-6-8-13(26-8)19(3)12(17)11(28-16(19)22)14-20(29-14)9(17)5-10(21)27-15(20)18(2,23)7-30(4,24)25/h5,8,11-15,23H,6-7H2,1-4H3/t8-,11-,12+,13-,14+,15+,17+,18-,19+,20-/m0/s1
Mol Wt
440.4700000000002
Smiles
CC12CC3C(O3)C4(C1C(C5C6(C2=CC(=O)OC6C(C)(CS(=O)(=O)C)O)O5)OC4=O)C
Mol Log P
-0.4896999999999994
In Ch Ikey
AVQGMZMZZORTNF-KTFIAZJISA-N
Tcm Name
哈氏罗汉松
Tcm Name2
HA SHI LUO HAN SONG
Mol2 Path
/TCM_database/2003_3d_all/3704.mol2
Reference
658
Num Hdonors
1
Tcm Name En
Hall Podocarpus*
Drug Likeness
0.456
Num Hacceptors
9
Isomeric Smiles
C[C@]12C[C@H]3[C@H](O3)[C@]4([C@@H]1[C@@H]([C@@H]5[C@]6(C2=CC(=O)O[C@@H]6[C@](C)(CS(=O)(=O)C)O)O5)OC4=O)C
Canonical Smiles
CC12CC3C(O3)C4(C1C(C5C6(C2=CC(=O)OC6C(C)(CS(=O)(=O)C)O)O5)OC4=O)C
Herb Alias Names
35470-59-8(1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-[(2R)-2-hydroxy-1-methylsulfonylpropan-2-yl]-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dioneC09105CHEBI:5607DTXSID80331723Q27106823(4R,4aS,5aR,5bS,5cR,7aR,7bR,8aS,9aS)-4-[(2R)-2-hydroxy-1-(methylsulfonyl)propan-2-yl]-7a,9a-dimethyl-5a,5b,5c,7a,7b,8a,9,9a-octahydro-2H,7H-oxireno[4,5][2]benzofuro[7,1-fg]oxireno[i]isochromene-2,7-dione
Molecular Weight
440.5 g/mol
Molecular Formula
C20H24O9S
Molecular Formula
C20H24O9S
Num Rotatable Bonds
3