ITCMDBv1
IngredientID 12789

Bisasaricin

C24H32O6

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12789
Core Entity Id
17386
Source Entity Count
1
Preferred Name
Bisasaricin
Name En
Pubchem Id
10454589
Smiles Canonical
CC1C(C(C1C2=CC(=C(C=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC)C
Molecular Formula
C24H32O6
Molecular Weight
416.5140
Inchikey
WCERJEZPIONOJU-LHEXPUQLSA-N
Inchi
InChI=1S/C24H32O6/c1-13-14(2)24(16-10-20(28-6)22(30-8)12-18(16)26-4)23(13)15-9-19(27-5)21(29-7)11-17(15)25-3/h9-14,23-24H,1-8H3/t13-,14-,23+,24+/m1/s1
Isomeric Smiles
C[C@@H]1[C@H]([C@H]([C@@H]1C2=CC(=C(C=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC)C
Cas Id
81861-74-7
Ob Score
28.9354
Mol Logp
4.8914
Num H Donors
0
Num H Acceptors
6
Num Rotatable Bonds
8
Drug Likeness
0.6110
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Bisasaricin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bisasaricin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bisasaricin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bisasaricin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Bisasaricin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
金钱蒲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIN QIAN PU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Grassleaf Sweetflag
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-[(1R,2R,3R,4R)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[(1R,2R,3R,4R)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
81861-74-7
Role
alias
Source
HERB_v2
Preferred
No
Name
81861-74-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762658
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762658
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50110027
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50110027
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzene, 1,1'-(3,4-dimethyl-1,2-cyclobutanediyl)bis(2,4,5-trimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzene, 1,1'-(3,4-dimethyl-1,2-cyclobutanediyl)bis(2,4,5-trimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81363
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81363
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL156339
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL156339
Role
alias
Source
HERB_v2
Preferred
No
Name
Magnosalin
Role
alias
Source
HERB_v2
Preferred
No
Name
Magnosalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rel-Magnosalin
Role
alias
Source
HERB_v2
Preferred
No
Name
Rel-Magnosalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
magnosalin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Acoradin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1alpha,2beta,3beta,4alpha)-isomer of magnosalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,1'-(3,4-dimethylcyclobutane-1,2-diyl)bis(2,4,5-trimethoxybenzene)
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
73036-51-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:191620
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20993809
Role
alias
Source
HERB_v2
Preferred
No
Name
Heterotropan
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001334
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

金钱蒲JIN QIAN PUGrassleaf Sweetflag1-[(1R,2R,3R,4R)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene81861-74-7AKOS040762658BDBM50110027Benzene, 1,1'-(3,4-dimethyl-1,2-cyclobutanediyl)bis(2,4,5-trimethoxy-CHEBI:81363CHEMBL156339MagnosalinRel-MagnosalinAcoradin(1alpha,2beta,3beta,4alpha)-isomer of magnosalin1,1'-(3,4-dimethylcyclobutane-1,2-diyl)bis(2,4,5-trimethoxybenzene)1-[2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene73036-51-8CHEBI:191620DTXSID20993809HeterotropanMEGxp0_001334

Cross References

Trusted external identifiers retained for this final record.

Cas
81861-74-773036-51-8
Herb
HBIN018602HBIN034254HBIN014594
Npass
NPC189248NPC200066
Tcmid
133842435344259470
Tcmsp
MOL003577MOL013196
Sym Map
SMIT05626SMIT13883SMIT25285
Tcm Id
282961897180
Pub Chem
10454589126324
Tcmbank
TCMBANKIN047612TCMBANKIN010232TCMBANKIN060274
Etcm Ingredient
BisasaricinMagnosalin
Itcmdb Generated
ITX-INGREDIENT-55F539748477ITX-INGREDIENT-6E35DBB15F60ITX-INGREDIENT-3CD4AA693042ITX-INGREDIENT-F8AE47FFBD33

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C24H32O6/c1-13-14(2)24(16-10-20(28-6)22(30-8)12-18(16)26-4)23(13)15-9-19(27-5)21(29-7)11-17(15)25-3/h9-14,23-24H,1-8H3/t13-,14-,23+,24+/m1/s1
Mol Wt
416.5140000000002
Cas Id
81861-74-7
Smiles
CC1C(C(C1C2=CC(=C(C=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC)C
Mol Log P
4.891400000000004
Version
v1,v2
In Ch Ikey
WCERJEZPIONOJU-LHEXPUQLSA-N
Ob Score
28.9354339528.93543395;16.12501027
Suppress
0
Tcm Name
金钱蒲
Tcm Name2
JIN QIAN PU
Mol2 Path
/TCM_database/2007_3d_all/02435.mol2
Reference
1
Num Hdonors
0
Tcm Name En
Grassleaf Sweetflag
Drug Likeness
0.611
Num Hacceptors
6
Isomeric Smiles
C[C@@H]1[C@H]([C@H]([C@@H]1C2=CC(=C(C=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC)C
Molecule Weight
416.56
Canonical Smiles
CC1C(C(C1C2=CC(=C(C=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC)C
Herb Alias Names
MagnosalinRel-MagnosalinCHEMBL156339CHEBI:8136381861-74-71-[(1R,2R,3R,4R)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene1-((1R,2R,3R,4R)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl)-2,4,5-trimethoxybenzeneBenzene, 1,1'-(3,4-dimethyl-1,2-cyclobutanediyl)bis(2,4,5-trimethoxy-BDBM50110027AKOS040762658
Molecular Weight
416.220
Molecular Weight
416.5 g/mol
Molecular Formula
C24H32O6
Molecular Formula
C24H32O6
Molecular Formula
C24H32O6
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.313
Quantitative Estimate Of Drug Likeness（Qed）
0.611