ITCMDBv1
IngredientID 33155

Sesartemin

C23H26O8

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33155
Core Entity Id
40045
Source Entity Count
1
Preferred Name
Sesartemin
Name En
Pubchem Id
342737
Smiles Canonical
COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC)OC
Molecular Formula
C23H26O8
Molecular Weight
430.4530
Inchikey
DHWUVPPRBIJJKS-VUEDXXQZSA-N
Inchi
InChI=1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3/t14-,15-,20+,21+/m0/s1
Isomeric Smiles
COC1=CC(=CC2=C1OCO2)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C(=C5)OC)OC)OC
Cas Id
Ob Score
Mol Logp
3.5249
Num H Donors
0
Num H Acceptors
8
Num Rotatable Bonds
6
Drug Likeness
0.6890
Polar Surface Area
73.8400
Molecular Volume
351.2300
Alogp
2.4030

Names

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

Name
Sesartemin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sesartemin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sesartemin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sesartemin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
sesartemin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Sesartemin
Role
alias
Source
HERB_v2
Preferred
No
Name
6-[(3S,3aR,6S,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-4-methoxy-1,3-benzodioxole
Role
alias
Source
TCMBank
Preferred
No
Name
6-[(3S,3aR,6S,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-4-methoxy-1,3-benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
6-[(3S,3aR,6S,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-4-methoxy-1,3-benzodioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
77394-27-5
Role
alias
Source
HERB_v2
Preferred
No
Name
77394-27-5
Role
alias
Source
TCMBank
Preferred
No
Name
77394-27-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L7WUW
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032948911
Role
alias
Source
TCMBank
Preferred
No
Name
BG01719353
Role
alias
Source
TCMBank
Preferred
No
Name
C10884
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:9128
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:9128
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9128
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1980572
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1980572
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1980572
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90321716
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90321716
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90321716
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-039-338-253
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_003597
Role
alias
Source
TCMBank
Preferred
No
Name
NSC380470
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC380470
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC380470
Role
alias
Source
TCMBank
Preferred
No
Name
SESARTEMIN-(+)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sesartemin
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC4098929
Role
alias
Source
TCMBank
Preferred
No
Name
中亚苦蒿; 青蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHONG YA KU HAO; QING HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Wormwood; Celery Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-Sesartemin6-[(3S,3aR,6S,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-4-methoxy-1,3-benzodioxole77394-27-5AC1L7WUWAKOS032948911BG01719353C10884CHEBI:9128CHEMBL1980572DTXSID90321716MolPort-039-338-253NCI60_003597NSC380470SESARTEMIN-(+)ZINC4098929中亚苦蒿; 青蒿ZHONG YA KU HAO; QING HAOCommon Wormwood; Celery Wormwood

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN043808
Npass
NPC148893
Tcmid
19768
Sym Map
SMIT17684
Pub Chem
342737
Tcmbank
TCMBANKIN009636TCMBANKIN057233
Etcm Ingredient
Sesartemin
Itcmdb Generated
ITX-INGREDIENT-660BB1FE9CE7ITX-INGREDIENT-1D6EE8DA9B00

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.34129
Jx
1.36402
Jy
1.45921
Bic
0.62366
Cic
1.6129
Phi
5.8044
Sic
0.67443
Log D
2.403
Sc 0
31
Sc 1
35
Sc 2
51
Type
Other ingredients
Alog P
2.403
Chi 0
21.5348
Chi 1
15.1769
Chi 2
13.205
In Ch I
InChI=1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3/t14-,15-,20+,21+/m0/s1
Mol Wt
430.4530000000002
Pmi X
209.994
Energy
97.41
Sc 3 C
12
Sc 3 P
76
Smiles
COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC)OC
Zagreb
172
Chi 3 C
1.81649
Chi 3 P
12.5284
Chi V 0
18.0061
Chi V 1
10.1871
Chi V 2
7.7512
Kappa 1
22.7755
Kappa 2
9.70011
Kappa 3
4.07202
Mol Log P
3.524900000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
109.831
Chi 3 Ch
0
Dipole X
2.47656
Dipole Y
-4.95772
Dipole Z
0.08597
Iac Mean
1.44248
In Ch Ikey
DHWUVPPRBIJJKS-VUEDXXQZSA-N
Is Chiral
0
Suppress
0
Tcm Name
中亚苦蒿; 青蒿
Admet Bbb
-0.542
Chi V 3 C
0.93846
Chi V 3 P
6.28898
Es Sum D O
0
Es Sum T N
0
E Adj Equ
506.637
E Adj Mag
680.587
Hba Count
8
Hbd Count
0
Iac Total
82.2214
Jurs Rasa
0.77025
Jurs Rncg
0.12952
Jurs Rncs
2.13728
Jurs Rpcg
0.11654
Jurs Rpcs
5.62979
Jurs Rpsa
0.22974
Jurs Sasa
624.938
Jurs Tasa
481.362
Jurs Tpsa
143.576
Num Atoms
31
Num Bonds
35
Num Rings
5
Shadow Xy
118.044
Shadow Xz
59.5392
Shadow Yz
36.0806
Shadow Nu
4.03133
Tcm Name2
ZHONG YA KU HAO; QING HAO
V Adj Equ
361.756
V Adj Mag
429.05
Mol2 Path
/TCM_database/2003_3d_all/7683.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
5.54253
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
45.6
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.9914
Kappa 2 Am
8.57191
Kappa 3 Am
3.49213
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
3
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.841
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.742
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
6.442
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
220.887
Jurs Dpsa 3
78.2074
Jurs Fnsa 1
0.32327
Jurs Fnsa 2
-0.93003
Jurs Fnsa 3
-0.08075
Jurs Fpsa 1
0.67672
Jurs Fpsa 2
0.92162
Jurs Fpsa 3
0.04439
Jurs Pnsa 1
202.025
Jurs Pnsa 2
-581.207
Jurs Pnsa 3
-50.462
Jurs Ppsa 1
422.912
Jurs Ppsa 3
27.7453
Jurs Wnsa 1
126.253
Jurs Wnsa 2
-363.218
Jurs Wnsa 3
-31.5356
Jurs Wpsa 1
264.294
Jurs Wpsa 3
17.3391
Num Pi Bonds
0
Tcm Name En
Common Wormwood; Celery Wormwood
Admet Psa 2 D
71.44
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
8
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.374
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.164
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
0
Admet Alog P98
2.403
Admet Ext Ppb
2.15446
Drug Likeness
0.689
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
4
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
8
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
25
Organic Count
31
Rad Of Gyration
5.05932
Shadow Xyfrac
0.60115
Shadow Xzfrac
0.70172
Shadow Yzfrac
0.74074
Strain Energy
51.51
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
430.163
Molecular Sasa
639.572
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.4944
Shadow Ylength
10.6173
Shadow Zlength
4.58766
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=CC2=C1OCO2)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C(=C5)OC)OC)OC
Molecular Savol
557.718
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.12023
Admet Solubility
-3.971
Canonical Smiles
COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC)OC
Herb Alias Names
77394-27-5CHEBI:91286-[(3S,3aR,6S,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-4-methoxy-1,3-benzodioxoleCHEMBL1980572(+)-SesarteminNSC380470NSC 380470SESARTEMIN-(+)DTXSID90321716
Minimized Energy
45.9
Molecular Weight
430.160
Molecular Volume
351.23
Molecular Weight
430.4 g/mol
Num Macro Chains
0
Molecular Formula
C23H26O8
Molecular Formula
C23H26O8
Molecular Formula
C23H26O8
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
6
Molecular Polar Sasa
64.897
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.908
Admet Ext Hepatotoxic
0.413363
Admet Unknown Alog P98
0
Molecular Surface Area
421.85
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
73.84
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.101
Admet Ext Ppb Applicability#Md
10.1295
Fda Maximum Daily Dose (Fdamdd)
0.420
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.2562
Admet Ext Ppb Applicability#Mdpvalue
0.870941
Molecular Fractional Polar Surface Area
0.175
Admet Ext Hepatotoxic Applicability#Md
9.52719
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000165
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.22144
Quantitative Estimate Of Drug Likeness（Qed）
0.689