ITCMDBv1
IngredientID 32761

Schisandrol a

C24H32O7

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Herb: 5Ingredient: 1Reference: 1Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32761
Core Entity Id
39607
Source Entity Count
1
Preferred Name
Schisandrol a
Name En
Pubchem Id
11102092
Smiles Canonical
c1(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c(C([H])([H])[C@@](C([H])([H])[H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])c(c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2OC([H])([H])[H])c23)c3c1OC([H])([H ])[H]
Molecular Formula
C24H32O7
Molecular Weight
432.5130
Inchikey
YEFOAORQXAOVJQ-RKNYENMMSA-N
Inchi
InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3/t13-,24+/m0/s1
Isomeric Smiles
C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@@]1(C)O)OC)OC)OC)OC)OC)OC
Cas Id
Ob Score
Mol Logp
3.8909
Num H Donors
1
Num H Acceptors
7
Num Rotatable Bonds
6
Drug Likeness
0.7420
Polar Surface Area
76.0000
Molecular Volume
307.0000
Alogp
4.0000

Names

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

Name
Schisandrol A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Schisandrol A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Schisandrol A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Schisandrol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Schisandrol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
schisandrol A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
华中五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUA ZHONG WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
五味子
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Orange Magnoliavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Schisandra chinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(6R,7S)-1,2,3,10,11,12-Hexamethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulen-6-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6R,7S)-1,2,3,10,11,12-Hexamethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulen-6-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(9R,10S)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(9R,10S)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7432-28-2
Role
alias
Source
HERB_v2
Preferred
No
Name
7432-28-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-20311
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-20311
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-34829
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-34829
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS015965247
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS015965247
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1669433
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1669433
Role
alias
Source
itcmdb_public
Preferred
No
Name
hexamethoxy(dimethyl)[?]ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
hexamethoxy(dimethyl)[?]ol
Role
alias
Source
HERB_v2
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.歛肺涩肠(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

五味子华中五味子HUA ZHONG WU WEI ZIOrange MagnoliavineSchisandra chinensis(6R,7S)-1,2,3,10,11,12-Hexamethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulen-6-ol(9R,10S)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol7432-28-2AC-20311AC-34829AKOS015965247CHEMBL1669433hexamethoxy(dimethyl)[?]ol14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN043330
Npass
NPC220270
Tcmid
1169519458
Sym Map
SMIT26669
Pub Chem
11102092
Tcmbank
TCMBANKIN013227TCMBANKIN054399
Etcm Ingredient
Schisandrol A
Itcmdb Generated
ITX-INGREDIENT-0F5CD363D4ABITX-INGREDIENT-4E10A0356095ITX-INGREDIENT-8C194E5F97DE

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredients,Other ingredients
Alog P
4
In Ch I
InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3/t13-,24+/m0/s1
Mol Wt
432.5130000000002
Smiles
c1(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c(C([H])([H])[C@@](C([H])([H])[H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])c(c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2OC([H])([H])[H])c23)c3c1OC([H])([H ])[H]c1(OC([H])([H])[H])c([H])c(C([H])([H])[C@@](C([H])([H])[H])([H])[C@@](C([H])([H])[H])(O[H])C([H])([H])c(c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2OC([H])([H])[H])c23)c3c(OC([H])([H])[H])c1OC([H])([H ])[H]
37 Flag
37
C Count
24
Mol Log P
3.890900000000003
N Count
0
O Count
7
P Count
0
S Count
0
Version
v2
In Ch Ikey
YEFOAORQXAOVJQ-RKNYENMMSA-N
Suppress
0
Tcm Name
五味子华中五味子
Tcm Name2
HUA ZHONG WU WEI ZI五味子
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/五味子/五味子/Structure/schisandrol A.mol2/TCM_database/2003_3d_all/7571.mol2
Reference
2, 4, 6, 588, 5343, 5508
Num Hdonors
1
Tcm Name En
Orange MagnoliavineSchisandra chinensis
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
Num H Donors
1
Drug Likeness
0.742
Num Hacceptors
7
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Isomeric Smiles
C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@@]1(C)O)OC)OC)OC)OC)OC)OC
Num H Acceptors
7
Canonical Smiles
CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)OC)OC)OC
Herb Alias Names
7432-28-2(9R,10S)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-olhexamethoxy(dimethyl)[?]olCHEMBL1669433AKOS015965247AC-20311AC-34829(6R,7S)-1,2,3,10,11,12-Hexamethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulen-6-ol
Molecular Weight
432.210
Molecular Volume
307
Molecular Weight
433
Molecule Formula
C24H32O7
Molecular Formula
C24H32O7
Molecular Formula
C24H32O7
Molecular Formula
C24H32O7
Num Rotatable Bonds
6
Num Rotatable Bonds
6
Molecular Polar Surface Area
76
Fda Maximum Daily Dose (Fdamdd)
0.044
Quantitative Estimate Of Drug Likeness（Qed）
0.742