ITCMDBv1
IngredientID 9451

Schisantherin o

C24H28O8

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Herb: 3Ingredient: 1Target: 6Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9451
Core Entity Id
13673
Source Entity Count
1
Preferred Name
Schisantherin o
Name En
Pubchem Id
10478619
Smiles Canonical
CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC(=O)C)OCO4)OC)O)OC)OC
Molecular Formula
C24H28O8
Molecular Weight
444.4800
Inchikey
FQRABLUDNBDAFZ-JWCBKOKGSA-N
Inchi
InChI=1S/C24H28O8/c1-11-7-14-8-16(27-4)22(28-5)20(26)18(14)19-15(21(12(11)2)32-13(3)25)9-17-23(24(19)29-6)31-10-30-17/h8-9,11-12,21,26H,7,10H2,1-6H3/t11-,12-,21-/m1/s1
Isomeric Smiles
C[C@@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]1C)OC(=O)C)OCO4)OC)O)OC)OC
Cas Id
77174-33-5
Ob Score
8.2700
Mol Logp
4.2462
Num H Donors
1
Num H Acceptors
8
Num Rotatable Bonds
4
Drug Likeness
0.7000
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Acetylbinankadsurin A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Acetylbinankadsurin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Acetylbinankadsurin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acetylbinankadsurin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Schisantherin O
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Schisantherin o
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Schisantherin o
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
acetylbinankadsurin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
冷饭团
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LENG FAN TUAN[yn
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Blacktiger Kadsura
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(hydroxy-trimethoxy-dimethyl-[?]yl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(hydroxy-trimethoxy-dimethyl-[?]yl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
77174-33-5
Role
alias
Source
HERB_v2
Preferred
No
Name
77174-33-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetyl-binankadsurin A
Role
alias
Source
HERB_v2
Preferred
No
Name
AcetylbinankadsurinA
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0890070
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0890070
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-60727
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-60727
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N11940
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N11940
Role
alias
Source
HERB_v2
Preferred
No
Name
Schisantherin O
Role
alias
Source
itcmdb_public
Preferred
No
Name
Schisantherin O
Role
alias
Source
HERB_v2
Preferred
No
Name
acetylbinankadsurin a
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Acetylbinankadsurin A冷饭团LENG FAN TUAN[ynBlacktiger Kadsura(hydroxy-trimethoxy-dimethyl-[?]yl) acetate77174-33-5Acetyl-binankadsurin AAcetylbinankadsurinACS-0890070DA-60727HY-N11940

Cross References

Trusted external identifiers retained for this final record.

Cas
77174-33-5
Herb
HBIN014457HBIN043356
Tcmid
19481333
Tcmsp
MOL010571
Sym Map
SMIT11599
Pub Chem
1047861914827761
Tcmbank
TCMBANKIN039135TCMBANKIN039359

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C24H28O8/c1-11-7-14-8-16(27-4)22(28-5)20(26)18(14)19-15(21(12(11)2)32-13(3)25)9-17-23(24(19)29-6)31-10-30-17/h8-9,11-12,21,26H,7,10H2,1-6H3/t11-,12-,21-/m1/s1
Mol Wt
444.4800000000002
Cas Id
77174-33-5
Smiles
CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC(=O)C)OCO4)OC)O)OC)OC
Mol Log P
4.246200000000004
Version
v1,v2
In Ch Ikey
FQRABLUDNBDAFZ-JWCBKOKGSA-N
Ob Score
8.278.2703718.270371153
Suppress
0
Tcm Name
冷饭团
Tcm Name2
LENG FAN TUAN[yn
Mol2 Path
/TCM_database/2007_3d_all/00333.mol2/TCM_database/2007_3d_all/19496.mol2
Reference
2436660
Num Hdonors
1
Tcm Name En
Blacktiger Kadsura
Drug Likeness
0.7
Num Hacceptors
8
Isomeric Smiles
C[C@@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]1C)OC(=O)C)OCO4)OC)O)OC)OC
Molecule Weight
444.52
Canonical Smiles
CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC(=O)C)OCO4)OC)O)OC)OC
Herb Alias Names
Acetyl-binankadsurin A77174-33-5Schisantherin OAcetylbinankadsurinAAcetyl binankadsurin AHY-N11940DA-60727(hydroxy-trimethoxy-dimethyl-[?]yl) acetateCS-0890070
Molecular Weight
444.47444.5 g/mol
Molecular Formula
C24H28O8
Molecular Formula
C24H28O8
Num Rotatable Bonds
4