ITCMDBv1
IngredientID 22125

Inermin

C16H12O5

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: 12Ingredient: 1Reference: 2Target: 13Links: 27
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22125
Core Entity Id
27777
Source Entity Count
1
Preferred Name
Inermin
Name En
Pubchem Id
161298
Smiles Canonical
Oc1ccc2c(c1)OC[C@@H]1c3cc4c(cc3O[C@H]21)OCO4
Molecular Formula
C16H12O5
Molecular Weight
284.2670
Inchikey
HUKSJTUUSUGIDC-ZBEGNZNMSA-N
Inchi
InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m0/s1
Isomeric Smiles
C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5
Cas Id
19908-48-6
Ob Score
65.8309
Mol Logp
2.7306
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
0
Drug Likeness
0.8060
Polar Surface Area
57.1500
Molecular Volume
206.8200
Alogp
2.4670

Names

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

Name
Inermin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Inermine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Maackiain
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Inermin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Inermin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Inermin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Inermin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Inermine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Inermine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Inermine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Inermine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Maackiain
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Maackiain
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Maackiain
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Maackiain
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Maackiain; (±)-form
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Maackiain; (±)-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
maackiain
Role
preferred
Source
TCMBank
Preferred
Yes
Name
maackiain; (±)-form
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山豆根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
朝鲜槐
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHAO XIAN HUAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Amur Maackia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sophora tonkinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+/-)-Maackiain
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Maackiain
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Maackiain
Role
alias
Source
HERB_v2
Preferred
No
Name
19908-48-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
19908-48-6
Role
alias
Source
TCMBank
Preferred
No
Name
2035-15-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
2035-15-6
Role
alias
Source
TCMBank
Preferred
No
Name
2035-15-6
Role
alias
Source
HERB_v2
Preferred
No
Name
3-hydroxy-8,9-methylenedioxypterocarpane
Role
alias
Source
TCMBank
Preferred
No
Name
3-hydroxy-8,9-methylenedioxypterocarpane
Role
alias
Source
SymMap_v2
Preferred
No
Name
38822-02-5
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-0700
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-0700
Role
alias
Source
SymMap_v2
Preferred
No
Name
5,7,11,19-TETRAOXAPENTACYCLO[10.8.0.0(2),(1)?.0?,?.0(1)(3),(1)?]ICOSA-2(10),3,8,13(18),14,16-HEXAEN-16-OL
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,11,19-TETRAOXAPENTACYCLO[10.8.0.0(2),(1)?.0?,?.0(1)(3),(1)?]ICOSA-2(10),3,8,13(18),14,16-HEXAEN-16-OL
Role
alias
Source
SymMap_v2
Preferred
No
Name
6H-(1,3)Dioxolo(5,6)benzofuro(3,2-c)(1)benzopyran-3-ol, 6a,12a-dihydro-, (6aR-cis)-
Role
alias
Source
TCMBank
Preferred
No
Name
6H-(1,3)Dioxolo(5,6)benzofuro(3,2-c)(1)benzopyran-3-ol, 6a,12a-dihydro-, cis-(+-)-
Role
alias
Source
TCMBank
Preferred
No
Name
6H-[1,6]benzofuro[3,2-c][1]benzopyran-3-ol,6a,12a-dihydro-, (6aR-cis)- (CA INDEX NAME)
Role
alias
Source
SymMap_v2
Preferred
No
Name
6H-[1,6]benzofuro[3,2-c][1]benzopyran-3-ol,6a,12a-dihydro-, (6aR-cis)- (CA INDEX NAME)
Role
alias
Source
TCMBank
Preferred
No
Name
6a,12a-Dihydro-6H-(1,3)dioxolo(5,6)benzofuro(3,2-c)(1)benzopyran-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
6a,12a-Dihydro-6H-(1,3)dioxolo(5,6)benzofuro(3,2-c)(1)benzopyran-3-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
6a,12a-Dihydro-6H-(1,3)dioxolo(5,6)benzofuro(3,2-c)chromen-3-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
6a,12a-Dihydro-6H-(1,3)dioxolo(5,6)benzofuro(3,2-c)chromen-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
6a,12a-Dihydro-6H-[1,3]dioxolo[4',5':5,6][1]benzofuro[3,2-c]chromen-3-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
6a,12a-Dihydro-6H-[1,3]dioxolo[4',5':5,6][1]benzofuro[3,2-c]chromen-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
6a,12a-dihydro-6H-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]chromen-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
6a,12a-dihydro-6H-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]chromen-3-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L7NNG
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L7NNG
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q70VW
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q70VW
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_001470
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_001470
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS015909127
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS015909127
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-A95445494-001-03-7
Role
alias
Source
SymMap_v2
Preferred
No
Name
BRD-A95445494-001-03-7
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_001901
Role
alias
Source
SymMap_v2
Preferred
No
Name
BSPBio_001901
Role
alias
Source
TCMBank
Preferred
No
Name
C10502
Role
alias
Source
TCMBank
Preferred
No
Name
C16229
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-38492
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-38492
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:73029
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:73029
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:99
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:99
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL239047
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL239047
Role
alias
Source
SymMap_v2
Preferred
No
Name
DivK1c_006653
Role
alias
Source
SymMap_v2
Preferred
No
Name
DivK1c_006653
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0689334
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0689334
Role
alias
Source
SymMap_v2
Preferred
No
Name
HUKSJTUUSUGIDC-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
HUKSJTUUSUGIDC-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
I14-33926
Role
alias
Source
TCMBank
Preferred
No
Name
I14-33926
Role
alias
Source
SymMap_v2
Preferred
No
Name
Inermin
Role
alias
Source
HERB_v2
Preferred
No
Name
Inermin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Inermine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Inermine
Role
alias
Source
HERB_v2
Preferred
No
Name
KBio1_001597
Role
alias
Source
SymMap_v2
Preferred
No
Name
KBio1_001597
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000718
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000718
Role
alias
Source
SymMap_v2
Preferred
No
Name
KBio2_003286
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003286
Role
alias
Source
SymMap_v2
Preferred
No
Name
KBio2_005854
Role
alias
Source
SymMap_v2
Preferred
No
Name
KBio2_005854
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001401
Role
alias
Source
SymMap_v2
Preferred
No
Name
KBio3_001401
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001936
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001936
Role
alias
Source
SymMap_v2
Preferred
No
Name
KBioSS_000718
Role
alias
Source
SymMap_v2
Preferred
No
Name
KBioSS_000718
Role
alias
Source
TCMBank
Preferred
No
Name
L-Maackiain
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Maackiain
Role
alias
Source
itcmdb_public
Preferred
No
Name
MCULE-6921694418
Role
alias
Source
SymMap_v2
Preferred
No
Name
MCULE-6921694418
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD02113824
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD02113824
Role
alias
Source
TCMBank
Preferred
No
Name
Maackiain
Role
alias
Source
SymMap_v2
Preferred
No
Name
Maackiaine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Maackiaine
Role
alias
Source
HERB_v2
Preferred
No
Name
MolPort-001-741-842
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-741-842
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00095514-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00095514-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095514-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095514-02
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00095514-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095514-03
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00095514-04!
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095514-04!
Role
alias
Source
SymMap_v2
Preferred
No
Name
NP-005240
Role
alias
Source
TCMBank
Preferred
No
Name
NP-005240
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC-629152
Role
alias
Source
TCMBank
Preferred
No
Name
NSC629152
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL12810278
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL12810278
Role
alias
Source
SymMap_v2
Preferred
No
Name
SPBio_001929
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001929
Role
alias
Source
SymMap_v2
Preferred
No
Name
SPECTRUM201654
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM201654
Role
alias
Source
SymMap_v2
Preferred
No
Name
ST077155
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000557
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000557
Role
alias
Source
SymMap_v2
Preferred
No
Name
Spectrum2_001925
Role
alias
Source
SymMap_v2
Preferred
No
Name
Spectrum2_001925
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000231
Role
alias
Source
SymMap_v2
Preferred
No
Name
Spectrum3_000231
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001528
Role
alias
Source
SymMap_v2
Preferred
No
Name
Spectrum4_001528
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000036
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000036
Role
alias
Source
SymMap_v2
Preferred
No
Name
Spectrum_000238
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000238
Role
alias
Source
SymMap_v2
Preferred
No
Name
Trifolirhizin aglycone
Role
alias
Source
HERB_v2
Preferred
No
Name
Trifolirhizin aglycone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Y0131
Role
alias
Source
SymMap_v2
Preferred
No
Name
Y0131
Role
alias
Source
TCMBank
Preferred
No
Name
cis-6a,12a-Dihydro-6H-[1,3]dioxolo[4',5':5,6]benzofuro[3,2-c]chromen-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
cis-6a,12a-Dihydro-6H-[1,3]dioxolo[4',5':5,6]benzofuro[3,2-c]chromen-3-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
{6H-[1,3]Dioxolo[5,6]benzofuro[3,} {2-c][1]benzopyran-3-ol,6a,12a-dihydro-,} (6aR-cis)- (CA INDEX NAME)
Role
alias
Source
TCMBank
Preferred
No
Name
{6H-[1,3]Dioxolo[5,6]benzofuro[3,} {2-c][1]benzopyran-3-ol,6a,12a-dihydro-,} (6aR-cis)- (CA INDEX NAME)
Role
alias
Source
SymMap_v2
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

InermineMaackiainMaackiain; (±)-form山豆根朝鲜槐CHAO XIAN HUAIAmur MaackiaSophora tonkinensis(+/-)-Maackiain(-)-Maackiain19908-48-62035-15-63-hydroxy-8,9-methylenedioxypterocarpane38822-02-54CN-07005,7,11,19-TETRAOXAPENTACYCLO[10.8.0.0(2),(1)?.0?,?.0(1)(3),(1)?]ICOSA-2(10),3,8,13(18),14,16-HEXAEN-16-OL6H-(1,3)Dioxolo(5,6)benzofuro(3,2-c)(1)benzopyran-3-ol, 6a,12a-dihydro-, (6aR-cis)-6H-(1,3)Dioxolo(5,6)benzofuro(3,2-c)(1)benzopyran-3-ol, 6a,12a-dihydro-, cis-(+-)-6H-[1,6]benzofuro[3,2-c][1]benzopyran-3-ol,6a,12a-dihydro-, (6aR-cis)- (CA INDEX NAME)6a,12a-Dihydro-6H-(1,3)dioxolo(5,6)benzofuro(3,2-c)(1)benzopyran-3-ol6a,12a-Dihydro-6H-(1,3)dioxolo(5,6)benzofuro(3,2-c)chromen-3-ol6a,12a-Dihydro-6H-[1,3]dioxolo[4',5':5,6][1]benzofuro[3,2-c]chromen-3-ol6a,12a-dihydro-6H-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]chromen-3-olAC1L7NNGAC1Q70VWACon1_001470AKOS015909127BRD-A95445494-001-03-7BSPBio_001901C10502C16229CCG-38492CHEBI:73029CHEBI:99CHEMBL239047DivK1c_006653FT-0689334HUKSJTUUSUGIDC-UHFFFAOYSA-NI14-33926KBio1_001597KBio2_000718KBio2_003286KBio2_005854KBio3_001401KBioGR_001936KBioSS_000718L-MaackiainMCULE-6921694418MFCD02113824MaackiaineMolPort-001-741-842NCGC00095514-01NCGC00095514-02NCGC00095514-03NCGC00095514-04!NP-005240NSC-629152NSC629152SCHEMBL12810278SPBio_001929SPECTRUM201654ST077155SpecPlus_000557Spectrum2_001925Spectrum3_000231Spectrum4_001528Spectrum5_000036Spectrum_000238Trifolirhizin aglyconeY0131cis-6a,12a-Dihydro-6H-[1,3]dioxolo[4',5':5,6]benzofuro[3,2-c]chromen-3-ol{6H-[1,3]Dioxolo[5,6]benzofuro[3,} {2-c][1]benzopyran-3-ol,6a,12a-dihydro-,} (6aR-cis)- (CA INDEX NAME)2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
19908-48-62035-15-6
Hit
C0202
Herb
HBIN030133HBIN030134HBIN034075HBIN034078
Npass
NPC11422NPC178014NPC42716
Tcmid
13274
Tcmsp
MOL001484MOL003648
Sym Map
SMIT03890SMIT05687SMIT16383
Tcm Id
14605146062328426262627
Pub Chem
16129836386391510
Tcmbank
TCMBANKIN002109TCMBANKIN008581TCMBANKIN016793TCMBANKIN034575TCMBANKIN046340TCMBANKIN056417
Etcm Ingredient
(-)-maackiainMaackiain
Itcmdb Generated
ITX-INGREDIENT-00EC60E35B14ITX-INGREDIENT-02A09651E778ITX-INGREDIENT-B0065A8761E7ITX-INGREDIENT-CA73340D6662

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.2728
Jx
1.55031
Jy
1.63624
Bic
0.66061
Cic
1.11951
Phi
2.32962
Sic
0.74512
Log D
2.46
Sc 0
21
Sc 1
25
Sc 2
38
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
2.467
Chi 0
13.9743
Chi 1
10.2928
Chi 2
9.829319.82932
In Ch I
InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m0/s1
Mol Wt
284.267
Pmi X
54.666354.987254.9965
Cas Id
19908-48-6
Energy
71.4476.6577.73
Sc 3 C
9
Sc 3 P
56
Smiles
C1([H])([H])Oc(c([H])c(O[C@]([H])(c(c([H])c([H])c(O[H])c2[H])c2OC3([H])[H])[C@]34[H])c4c5[H])c5O1C1C2C(C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5c1([H])c(OC([H])([H])[C@@]([H])(c(c([H])c(OC([H])([H])O2)c2c3[H])c3O4)[C@@]45[H])c5c([H])c([H])c1O[H]
Zagreb
126
37 Flag
37
Chi 3 C
1.49967
Chi 3 P
9.00135
Chi V 0
11.0359
Chi V 1
6.85349
Chi V 2
5.42137
C Count
16
Kappa 1
13.44
Kappa 2
5
Kappa 3
2.06632
Mol Log P
2.730600000000001
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
72.078
Chi 3 Ch
0
Dipole X
1.882632.691077.41846
Dipole Y
-6.96335-7.189450.43231
Dipole Z
-1.19985-1.202681.21257
Iac Mean
1.44957
In Ch Ikey
HUKSJTUUSUGIDC-ZBEGNZNMSA-N
Is Chiral
0
Ob Score
65.83093165.8309314565.83175.18375.1830675.18306038
Suppress
0
Tcm Name
山豆根朝鲜槐
Admet Bbb
-0.286
Chi V 3 C
0.66279
Chi V 3 P
4.24593
Es Sum D O
0
Es Sum T N
0
E Adj Equ
333.714
E Adj Mag
474.842
Hba Count
4
Hbd Count
1
Iac Total
47.8358
Jurs Rasa
0.672390.675150.67589
Jurs Rncg
0.20185
Jurs Rncs
10.511410.5979
Jurs Rpcg
0.18924
Jurs Rpcs
9.278539.324249.36995
Jurs Rpsa
0.32410.324840.3276
Jurs Sasa
423.811423.862431.428
Jurs Tasa
285.001286.45291.281
Jurs Tpsa
137.361138.861140.147
Num Atoms
21
Num Bonds
25
Num Rings
5
Shadow Xy
68.792468.801968.8785
Shadow Xz
56.609256.648456.9396
Shadow Yz
24.346924.350224.5559
Shadow Nu
3.098763.09894
Tcm Name2
CHAO XIAN HUAI
V Adj Equ
224.92
V Adj Mag
282.193
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/苦蔘/structure/maackiain.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/山豆根/Structures/(-)-maackiain.mol2/TCM_database/2003_3d_all/5064.mol2
Reference
6658
Chi V 3 Ch
0
Dipole Mag
7.527747.528087.56309
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
9.56
Es Sum Ss O
22.72
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.8517
Kappa 2 Am
4.12784
Kappa 3 Am
1.63514
Num Hdonors
1
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
9.008
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.227
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
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-90.5053-93.7741-96.3528
Jurs Dpsa 3
63.947864.241664.9425
Jurs Fnsa 1
0.606770.608670.61366
Jurs Fnsa 2
-1.08453-1.08793-1.09683
Jurs Fnsa 3
-0.11763-0.11775-0.11877
Jurs Fpsa 1
0.386330.391320.39322
Jurs Fpsa 2
0.323760.327930.32953
Jurs Fpsa 3
0.032780.03280.03326
Jurs Pnsa 1
257.158260.108262.601
Jurs Pnsa 2
-459.632-464.904-469.36
Jurs Pnsa 3
-49.8491-50.3389-50.7981
Jurs Ppsa 1
163.755166.653168.827
Jurs Ppsa 3
13.902714.098714.1445
Jurs Wnsa 1
108.987110.25113.293
Jurs Wnsa 2
-194.797-197.055-202.495
Jurs Wnsa 3
-21.1266-21.3368-21.9157
Jurs Wpsa 1
69.409570.629572.8366
Jurs Wpsa 3
5.892825.975186.10231
Num Pi Bonds
0
Tcm Name En
Amur MaackiaSophora tonkinensis
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
56.535
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
1
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.776
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.039
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
2.467
Admet Ext Ppb
2.93185
Drug Likeness
0.806
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
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
5
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
24
Organic Count
21
Rad Of Gyration
3.791553.791633.79649
Shadow Xyfrac
0.693420.69736
Shadow Xzfrac
0.742330.742850.74493
Shadow Yzfrac
0.764840.76606
Strain Energy
41.0842.542.53
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
284.068
Molecular Sasa
438.941
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.372615.372715.3901
Shadow Ylength
6.416996.417896.45416
Shadow Zlength
4.960594.960624.96653
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Isomeric Smiles
C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5
Molecular Savol
389.769
Molecule Weight
284.28
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.776594
Admet Solubility
-4.14
Canonical Smiles
C1C2C(C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5
Herb Alias Names
(-)-MaackiainMaackiain2035-15-6InermineL-MaackiainMaackiaineCHEBI:99Trifolirhizin aglycone(+/-)-Maackiain
Minimized Energy
30.3634.1535.2
Molecular Weight
284.070
Molecular Volume
206.82208.2209.57
Molecular Weight
284.26284.26 g/mol284.263
Molecule Formula
C16H12O5
Num Macro Chains
0
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
76.2757
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.3
Admet Ext Hepatotoxic
1.62019
Admet Unknown Alog P98
0
Molecular Surface Area
239.33
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
57.15
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.173
Admet Ext Ppb Applicability#Md
9.96627
Fda Maximum Daily Dose (Fdamdd)
0.6090.895
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.6528
Admet Ext Ppb Applicability#Mdpvalue
0.912262
Molecular Fractional Polar Surface Area
0.238
Admet Ext Hepatotoxic Applicability#Md
8.89386
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006137
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.510948
Quantitative Estimate Of Drug Likeness（Qed）
0.806