ITCMDBv1
IngredientID 22790

Isoneochamaejasmin a

C30H22O10

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22790
Core Entity Id
28516
Source Entity Count
1
Preferred Name
Isoneochamaejasmin a
Name En
Pubchem Id
12991583
Smiles Canonical
C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O
Molecular Formula
C30H22O10
Molecular Weight
542.4960
Inchikey
RNQBLQALVMHBKH-JXALSKIBSA-N
Inchi
InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26+,29-,30+
Isomeric Smiles
C1=CC(=CC=C1[C@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O
Cas Id
Ob Score
Mol Logp
4.4856
Num H Donors
6
Num H Acceptors
10
Num Rotatable Bonds
3
Drug Likeness
0.2160
Polar Surface Area
173.9800
Molecular Volume
393.4200
Alogp
4.3880

Names

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

Name
Isoneochamaejasmin A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isoneochamaejasmin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoneochamaejasmin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isoneochamaejasmin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoneochamaejasmin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoneochamaejasmin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
朗读
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LANG DU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Stellera
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3R)-3-[(2S,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-3-[(2S,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S)-3-[(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S)-3-[(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
871319-96-9
Role
alias
Source
HERB_v2
Preferred
No
Name
871319-96-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763694
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763694
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0103805
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0103805
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-64556
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-64556
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7547
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7547
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3205A
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3205A
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoneochamaejasmine A
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoneochamaejasmine A
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Chamaejasmin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-chamaejasmin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
柔毛晓如香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ROU MAO XIAO RU XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hairy Peppertree*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
FS-7548
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6354453
Role
alias
Source
HERB_v2
Preferred
No
Name
Isochamaejasmin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
isochamaejasmin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,2'S,3S,3'R)-5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro-4H,4'H-[3,3'-bi-1-benzopyran]-4,4'-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R)-3-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3''-Binaringenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
93859-63-3
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5994
Role
alias
Source
HERB_v2
Preferred
No
Name
Isochamaejasmine
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC687700
Role
alias
Source
HERB_v2
Preferred
No
Name
iso-chamaejasmin
Role
alias
Source
HERB_v2
Preferred
No
Name
Neochamaejasmin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
neochamaejasmin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
90411-13-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_001326
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040739875
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL467196
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chamaejasmin
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_001158
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC687701
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

朗读LANG DUChinese Stellera(2R,3R)-3-[(2S,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one(2S,3S)-3-[(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one871319-96-9AKOS040763694CS-0103805DA-64556FS-7547HY-N3205AIsoneochamaejasmine A(+)-Chamaejasmin柔毛晓如香ROU MAO XIAO RU XIANGHairy Peppertree*FS-7548SCHEMBL6354453Isochamaejasmin(2R,2'S,3S,3'R)-5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro-4H,4'H-[3,3'-bi-1-benzopyran]-4,4'-dione(2S,3R)-3-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one3,3''-Binaringenin93859-63-3CHEBI:5994IsochamaejasmineNSC687700iso-chamaejasminNeochamaejasmin a3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one90411-13-5ACon1_001326AKOS040739875CHEMBL467196ChamaejasminMEGxp0_001158NSC687701

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN030974HBIN020205HBIN030571HBIN036582
Npass
NPC307178NPC258474NPC201227
Tcmid
115551535334621131730337
Sym Map
SMIT24716SMIT19622SMIT24656
Pub Chem
12991583113532433903613903625320060
Tcmbank
TCMBANKIN009278TCMBANKIN049673TCMBANKIN011649TCMBANKIN040356TCMBANKIN054529TCMBANKIN058232
Etcm Ingredient
Isoneochamaejasmin A(+)-Chamaejasminchamaejasminisochamaejasmin
Itcmdb Generated
ITX-INGREDIENT-24A410254DF1ITX-INGREDIENT-5FA15114C981ITX-INGREDIENT-CE8C32BC8951ITX-INGREDIENT-9F17AADD736FITX-INGREDIENT-B9DD759BAD55ITX-INGREDIENT-E61B06C6E2B7ITX-INGREDIENT-F678FCF452CBITX-INGREDIENT-0C859147776FITX-INGREDIENT-84AA919414E1ITX-INGREDIENT-273AD543A312

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.48418
Jx
1.53747
Jy
1.6031
Bic
0.59228
Cic
1.83774
Phi
6.41891
Sic
0.65468
Log D
4.364
Sc 0
40
Sc 1
45
Sc 2
68
Type
Other ingredients
Alog P
4.388
Chi 0
28.2918
Chi 1
19.1171
Chi 2
18.4945
In Ch I
InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26+,29-,30+
Mol Wt
542.4960000000003
Pmi X
714.984
Energy
108
Sc 3 C
18
Sc 3 P
96
Smiles
C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O
Zagreb
226
Chi 3 C
3.39428
Chi 3 P
15.7049
Chi V 0
20.5539
Chi V 1
12.2364
Chi V 2
9.7161
Kappa 1
30.0444
Kappa 2
12.1791
Kappa 3
5.7973
Mol Log P
4.485600000000006
Sc 3 Ch
0
Version
v2
Alog P Mr
139.003
Chi 3 Ch
0
Dipole X
0.11453
Dipole Y
-0.1905
Dipole Z
1.14923
Iac Mean
1.46172
In Ch Ikey
RNQBLQALVMHBKH-JXALSKIBSA-N
Is Chiral
0
Suppress
0
Tcm Name
朗读
Chi V 3 C
1.30892
Chi V 3 P
7.22087
Es Sum D O
28.41
Es Sum T N
0
E Adj Equ
719.354
E Adj Mag
963.895
Hba Count
4
Hbd Count
6
Iac Total
90.6267
Jurs Rasa
0.55471
Jurs Rncg
0.09488
Jurs Rncs
4.63575
Jurs Rpcg
0.1169
Jurs Rpcs
0.3106
Jurs Rpsa
0.44528
Jurs Sasa
671.827
Jurs Tasa
372.675
Jurs Tpsa
299.152
Num Atoms
40
Num Bonds
45
Num Rings
6
Shadow Xy
128.319
Shadow Xz
65.4158
Shadow Yz
57.8354
Shadow Nu
2.5175
Tcm Name2
LANG DU
V Adj Equ
499.801
V Adj Mag
584.267
Mol2 Path
/TCM_database/2007_3d_all/11558.mol2
Reference
4577
Chi V 3 Ch
0
Dipole Mag
1.17052
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
61.058
Es Sum Ss O
12.344
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
26.1396
Kappa 2 Am
9.82252
Kappa 3 Am
4.47676
Num Hdonors
6
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
6
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
15.925
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.746
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.354
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-520.149
Jurs Dpsa 3
119.825
Jurs Fnsa 1
0.88711
Jurs Fnsa 2
-3.37458
Jurs Fnsa 3
-0.16841
Jurs Fpsa 1
0.11288
Jurs Fpsa 2
0.16854
Jurs Fpsa 3
0.00995
Jurs Pnsa 1
595.988
Jurs Pnsa 2
-2267.13
Jurs Pnsa 3
-113.137
Jurs Ppsa 1
75.8392
Jurs Ppsa 3
6.68807
Jurs Wnsa 1
400.401
Jurs Wnsa 2
-1523.12
Jurs Wnsa 3
-76.0088
Jurs Wpsa 1
50.9508
Jurs Wpsa 3
4.49322
Num Pi Bonds
0
Tcm Name En
Chinese Stellera
Admet Psa 2 D
177.354
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
6
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.973
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
6
Admet Alog P98
4.388
Admet Ext Ppb
-6.81195
Drug Likeness
0.216
Es Count Aa Ch
12
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
12
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
0
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
10
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
34
Organic Count
40
Rad Of Gyration
4.16094
Shadow Xyfrac
0.64482
Shadow Xzfrac
0.7059
Shadow Yzfrac
0.73167
Strain Energy
84.13
Es Count Ss Ch2
0
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
542.121
Molecular Sasa
717.582
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.274
Shadow Ylength
13.0285
Shadow Zlength
6.06711
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1[C@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O
Molecular Savol
642.179
Num Atom Classes
36
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
2.25022
Admet Solubility
-6.683
Canonical Smiles
C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O
Herb Alias Names
871319-96-9Isoneochamaejasmine A(2S,3S)-3-[(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-oneHY-N3205AAKOS040763694FS-7547DA-64556CS-0103805(2R,3R)-3-[(2S,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one
Minimized Energy
23.87
Molecular Weight
542.120
Molecular Volume
393.42
Molecular Weight
542.5 g/mol
Num Macro Chains
0
Molecular Formula
C30H22O10
Molecular Formula
C30H22O10
Molecular Formula
C30H22O10
Num Rotatable Bonds
3
Num Aromatic Bonds
24
Num Aromatic Rings
4
Num Explicit Atoms
40
Num Explicit Bonds
45
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
4
Num Rotatable Bonds
3
Molecular Polar Sasa
295.4
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-4.436
Admet Ext Hepatotoxic
-1.3564
Admet Unknown Alog P98
0
Molecular Surface Area
478.73
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
1
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
173.98
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.411
Admet Ext Ppb Applicability#Md
13.2854
Fda Maximum Daily Dose (Fdamdd)
0.045
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.9401
Admet Ext Ppb Applicability#Mdpvalue
0.002017
Molecular Fractional Polar Surface Area
0.363
Admet Ext Hepatotoxic Applicability#Md
10.9828
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.006545
Quantitative Estimate Of Drug Likeness（Qed）
0.216