ITCMDBv1
IngredientID 2623

Pinocembrin

C15H12O4

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Reference: 12Target: 12Links: 36
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2623
Core Entity Id
6103
Source Entity Count
1
Preferred Name
Pinocembrin
Name En
Pubchem Id
667544
Smiles Canonical
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3
Molecular Formula
C15H12O4
Molecular Weight
256.2570
Inchikey
URFCJEUYXNAHFI-CYBMUJFWSA-N
Inchi
InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1
Isomeric Smiles
C1[C@@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3
Cas Id
480-39-7
Ob Score
46.0766
Mol Logp
2.8043
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.8230
Polar Surface Area
66.7500
Molecular Volume
197.5600
Alogp
2.2530

Names

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

Name
(2R)-5,7-Dihydroxy-2-Phenylchroman-4-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-pinocembrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2R)-5,7-Dihydroxy-2-Phenylchroman-4-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R)-5,7-dihydroxy-2-phenylchroman-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r)-5,7-dihydroxy-2-phenylchroman-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r)-5,7-dihydroxy-2-phenylchroman-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pinocembrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pinocembrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pinocembrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pinocembrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
意大利蜡菊;构树果;大花哥纳香;洋蒲桃叶;蜡菊;瑞士石松;光果甘草;豆科;柰园留草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
草豆蔻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YI DA LI LA JU;GOU SHU GUO;DA HUA GE NA XIANG;YANG PU TAO YE;Helichrysum sp. (Asteraceae);RUI SHI SHI SONG;Prunus sp;Glycyrrhiza sp;GUANG GUO GAN CAO;Glycyrrhiza sp. (Fabaceae);Helichrysum sp
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Alpinia katsumadai
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Italian Everlasting*;Common Papermulberry Fruit;Bigflower Goniothalamus;Samalanga Syzygium;Arolla Pine;Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Pinocembrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Pinocembrin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Pinocoembrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Pinocoembrin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-pinocembrin
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2,3-Dihydro-5,7-dihydroxy-2-phenyl-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-2,3-Dihydro-5,7-dihydroxy-2-phenyl-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-5,7-DIHYDROXY-2-PHENYL-2,3-DIHYDRO-1-BENZOPYRAN-4-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-5,7-bis(oxidanyl)-2-phenyl-2,3-dihydrochromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-5,7-dihydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-5,7-dihydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-5,7-dihydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-5,7-dihydroxy-2-phenyl-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-5,7-dihydroxy-2-phenylchroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-Pinocembrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-Pinocembrin
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-5,7-dihydroxy-2-phenyl-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-5,7-dihydroxy-2-phenylchroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-pinocembrin
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-pinocembrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2s)-5,7-dihydroxy-2-phenyl-2,3-dihydro-4h-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2s)-5,7-dihydroxy-2-phenyl-2,3-dihydro-4h-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-2,3-dihydro-5,7-dihydroxy-2-phenyl-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-2,3-dihydro-5,7-dihydroxy-2-phenyl-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-5,7-Dihydroxy-2-phenylchroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-5,7-Dihydroxy-2-phenylchroman-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-5,7-Dihydroxy-2-phenylchroman-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-5,7-dihydroxyflavanone
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-PINOCEMBRIN
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-PINOCEMBRIN
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-PINOCEMBRIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2,3-Dihydro-5,7-dihydroxy-2-phenyl-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-5,7-dihydroxy-2-phenylchroman-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-5,7-dihydroxy-2-phenylchroman-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-5,7-dihydroxyflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-5,7-dihydroxyflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
206660-42-6
Role
alias
Source
HERB_v2
Preferred
No
Name
206660-42-6
Role
alias
Source
TCMBank
Preferred
No
Name
206660-42-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
480-39-7
Role
alias
Source
TCMBank
Preferred
No
Name
480-39-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
480-39-7
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-phenyl-, (2R)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-phenyl-, (2R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-phenyl-, (2R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-phenyl-, (2S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-phenyl-, (2S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-phenyl-, (S)-(-)-
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-Dihydroxyflavanone
Role
alias
Source
TCMBank
Preferred
No
Name
A836234
Role
alias
Source
TCMBank
Preferred
No
Name
AC1LDIB9
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS014893
Role
alias
Source
TCMBank
Preferred
No
Name
AK582703
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030254805
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM26666
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_003329
Role
alias
Source
TCMBank
Preferred
No
Name
C09827
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL399249
Role
alias
Source
TCMBank
Preferred
No
Name
CTK0J0172
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID30349853
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydrochrysin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydrochrysin
Role
alias
Source
HERB_v2
Preferred
No
Name
DivK1c_006992
Role
alias
Source
TCMBank
Preferred
No
Name
Galangin flavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Galangin flavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
KBio1_001936
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_002401
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004969
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_007537
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002549
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002249
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_002406
Role
alias
Source
TCMBank
Preferred
No
Name
N2094
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017205-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017205-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142377-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 279005
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 43318
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 661207
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_508274
Role
alias
Source
TCMBank
Preferred
No
Name
Pinocembrin (6CI)
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL10080882
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066749.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001859
Role
alias
Source
TCMBank
Preferred
No
Name
ST023293
Role
alias
Source
TCMBank
Preferred
No
Name
ST024705
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000896
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001670
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001635
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001765
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000349
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001879
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00071
Role
alias
Source
TCMBank
Preferred
No
Name
URFCJEUYXNAHFI-CYBMUJFWSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZB000598
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00004935
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00073693
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC4935
Role
alias
Source
TCMBank
Preferred
No
Name
pinocembrine
Role
alias
Source
HERB_v2
Preferred
No
Name
pinocembrine
Role
alias
Source
TCMBank
Preferred
No
Name
pinocembrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
16.化湿药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2R)-5,7-Dihydroxy-2-Phenylchroman-4-One(-)-pinocembrin意大利蜡菊;构树果;大花哥纳香;洋蒲桃叶;蜡菊;瑞士石松;光果甘草;豆科;柰园留草草豆蔻YI DA LI LA JU;GOU SHU GUO;DA HUA GE NA XIANG;YANG PU TAO YE;Helichrysum sp. (Asteraceae);RUI SHI SHI SONG;Prunus sp;Glycyrrhiza sp;GUANG GUO GAN CAO;Glycyrrhiza sp. (Fabaceae);Helichrysum spAlpinia katsumadaiItalian Everlasting*;Common Papermulberry Fruit;Bigflower Goniothalamus;Samalanga Syzygium;Arolla Pine;Licorice(+)-Pinocembrin(-)-Pinocoembrin(2R)-2,3-Dihydro-5,7-dihydroxy-2-phenyl-4H-1-benzopyran-4-one(2R)-5,7-DIHYDROXY-2-PHENYL-2,3-DIHYDRO-1-BENZOPYRAN-4-ONE(2R)-5,7-bis(oxidanyl)-2-phenyl-2,3-dihydrochromen-4-one(2R)-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one(2R)-5,7-dihydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one(2R)-5,7-dihydroxy-2-phenyl-4-chromanone(2R)-Pinocembrin(2S)-5,7-dihydroxy-2-phenyl-4-chromanone(2S)-5,7-dihydroxy-2-phenylchroman-4-one(2S)-pinocembrin(2s)-5,7-dihydroxy-2-phenyl-2,3-dihydro-4h-chromen-4-one(R)-2,3-dihydro-5,7-dihydroxy-2-phenyl-4H-1-benzopyran-4-one(R)-5,7-Dihydroxy-2-phenylchroman-4-one(R)-5,7-dihydroxyflavanone(R)-PINOCEMBRIN(S)-2,3-Dihydro-5,7-dihydroxy-2-phenyl-4H-1-benzopyran-4-one(S)-5,7-dihydroxy-2-phenylchroman-4-one(S)-5,7-dihydroxyflavanone206660-42-6480-39-74H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-phenyl-, (2R)-4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-phenyl-, (2S)-4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-phenyl-, (S)-(-)-5,7-DihydroxyflavanoneA836234AC1LDIB9AIDS014893AK582703AKOS030254805BDBM26666BSPBio_003329C09827CHEMBL399249CTK0J0172DTXSID30349853DihydrochrysinDivK1c_006992Galangin flavanoneKBio1_001936KBio2_002401KBio2_004969KBio2_007537KBio3_002549KBioGR_002249KBioSS_002406N2094NCGC00017205-01NCGC00017205-02NCGC00142377-01NSC 279005NSC 43318NSC 661207Oprea1_508274Pinocembrin (6CI)SCHEMBL10080882SDCCGMLS-0066749.P001SPBio_001859ST023293ST024705SpecPlus_000896Spectrum2_001670Spectrum3_001635Spectrum4_001765Spectrum5_000349Spectrum_001879TNP00071URFCJEUYXNAHFI-CYBMUJFWSA-NZB000598ZINC00004935ZINC00073693ZINC4935pinocembrine16.化湿药(9-9)dampness-resolving medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
480-39-7
Hit
C0312
Herb
HBIN006519HBIN039998HBIN039999
Npass
NPC13768NPC243083
Tcmid
1738939695
Tcmsp
MOL000230MOL000246MOL002844
Sym Map
SMIT02875SMIT02889SMIT17230
Pub Chem
66754468071
Tcmbank
TCMBANKIN001794TCMBANKIN036888TCMBANKIN050871TCMBANKIN058542
Etcm Ingredient
(-)-pinocembrinPinocembrin
Itcmdb Generated
ITX-INGREDIENT-3C19D1715630ITX-INGREDIENT-4D305DA10A9FITX-INGREDIENT-78B9355BDC35ITX-INGREDIENT-C5F3161B21DE

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.576613.78418
Jx
1.961541.96704
Jy
2.037142.04762
Bic
0.743980.77896
Cic
0.537740.67131
Phi
2.907583.35858
Sic
0.841960.87557
Log D
2.2532.491
Sc 0
1920
Sc 1
2122
Sc 2
3031
Type
Other ingredients
Alog P
2.2532.615
Chi 0
13.405414.1125
Chi 1
9.147869.68587
Chi 2
8.498148.66724
In Ch I
InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m1/s1
Mol Wt
256.257
Pmi X
131.31497.2322
Cas Id
480-39-7
Energy
35.5537.62
Sc 3 C
7
Sc 3 P
4042
Smiles
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3c1([H])c(O[H])c([H])c(O[C@]([H])(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C3=O)c3c1O[H]c1([H])c([H])c([H])c([C@@]2([H])Oc(c([H])c(C([H])([H])O[H])c([H])c3O[H])c3C(=O)C2([H])[H])c([H])c1[H]
Zagreb
102106
37 Flag
37
Chi 3 C
1.286631.37119
Chi 3 P
6.934267.37354
Chi V 0
10.036810.7439
Chi V 1
5.957026.4032
Chi V 2
4.48254.79067
C Count
16
Kappa 1
13.959214.9174
Kappa 2
5.786.40582
Kappa 3
2.883.12244
Mol Log P
2.804300000000002
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
68.73573.857
Chi 3 Ch
0
Dipole X
-3.098340.75362
Dipole Y
-0.224991.63201
Dipole Z
0.198390.26378
Iac Mean
1.402081.41797
In Ch Ikey
URFCJEUYXNAHFI-CYBMUJFWSA-NURFCJEUYXNAHFI-ZDUSSCGKSA-N
Is Chiral
0
Ob Score
46.0765549246.07655546.07757.5625467257.56254757.563
Suppress
01
Tcm Name
意大利蜡菊;构树果;大花哥纳香;洋蒲桃叶;蜡菊;瑞士石松;光果甘草;豆科;柰园留草草豆蔻
Admet Bbb
-0.419-0.531
Chi V 3 C
0.512230.55555
Chi V 3 P
3.156333.41393
Es Sum D O
12.07912.187
Es Sum T N
0
E Adj Equ
253.051267.266
E Adj Mag
354.413369.16
Hba Count
2
Hbd Count
2
Iac Total
43.957247.6708
Jurs Rasa
0.678090.69911
Jurs Rncg
0.215990.22155
Jurs Rncs
10.587511.0625
Jurs Rpcg
0.265350.27074
Jurs Rpcs
1.830991.9227
Jurs Rpsa
0.300880.3219
Jurs Sasa
416.733440.137
Jurs Tasa
282.586307.704
Jurs Tpsa
132.433134.147
Num Atoms
1920
Num Bonds
2122
Num Rings
3
Shadow Xy
71.622676.4803
Shadow Xz
38.211539.7958
Shadow Yz
25.315928.4197
Shadow Nu
3.155033.25531
Tcm Name2
YI DA LI LA JU;GOU SHU GUO;DA HUA GE NA XIANG;YANG PU TAO YE;Helichrysum sp. (Asteraceae);RUI SHI SHI SONG;Prunus sp;Glycyrrhiza sp;GUANG GUO GAN CAO;Glycyrrhiza sp. (Fabaceae);Helichrysum sp
V Adj Equ
187.272199.966
V Adj Mag
226.477240.215
Mol2 Path
/TCM_database/16.化湿药(9-9)/草豆蔻/3D/Pinocembrin .mol2/TCM_database/2003_3d_all/6906.mol2
Reference
658, 1521, 5038, 4100,4415, 4685, 5453
Chi V 3 Ch
0
Dipole Mag
1.808523.11767
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
19.04419.164
Es Sum Ss O
5.7095.819
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.045912.9955
Kappa 2 Am
4.586125.16884
Kappa 3 Am
2.168422.3966
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
11.88712.472
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.891.833
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.151-0.188
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
-243.535-285.342
Jurs Dpsa 3
60.486864.5888
Jurs Fnsa 1
0.776650.84235
Jurs Fnsa 2
-1.37296-1.40678
Jurs Fnsa 3
-0.12987-0.13242
Jurs Fpsa 1
0.157640.22334
Jurs Fpsa 2
0.101360.14074
Jurs Fpsa 3
0.012730.01688
Jurs Pnsa 1
341.836351.038
Jurs Pnsa 2
-586.249-604.287
Jurs Pnsa 3
-55.1809-57.157
Jurs Ppsa 1
65.695198.3012
Jurs Ppsa 3
5.305877.43177
Jurs Wnsa 1
146.289150.455
Jurs Wnsa 2
-244.309-265.969
Jurs Wnsa 3
-22.9957-25.1569
Jurs Wpsa 1
27.377343.266
Jurs Wpsa 3
2.211133.271
Num Pi Bonds
0
Tcm Name En
Alpinia katsumadaiItalian Everlasting*;Common Papermulberry Fruit;Bigflower Goniothalamus;Samalanga Syzygium;Arolla Pine;Licorice
Level1 Name
16.化湿药(9-9)
Admet Psa 2 D
67.861
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.0170.175
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.358-0.387
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
2.2532.615
Admet Ext Ppb
-0.7651370.322827
Drug Likeness
0.823
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
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
4
Num Fragments
1
Num Hydrogens
1214
Num Ring Bonds
17
Organic Count
1920
Rad Of Gyration
2.684252.95864
Shadow Xyfrac
0.601730.65021
Shadow Xzfrac
0.756690.75901
Shadow Yzfrac
0.72510.72789
Strain Energy
33.8434.3
Es Count Ss Ch2
12
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
256.074270.089
Molecular Sasa
428.08452.86
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.622313.0644
Shadow Ylength
8.726819.72876
Shadow Zlength
4.000684.01324
Level1 Name En
dampness-resolving medicinal
Admet Bbb Level
23
Isomeric Smiles
C1[C@@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3
Molecular Savol
380.931401.443
Molecule Weight
256.27270.3
Num Atom Classes
1718
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
2.287972.34736
Admet Solubility
-2.855-3.225
Canonical Smiles
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3
Herb Alias Names
206660-42-6(R)-PINOCEMBRIN4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-phenyl-, (2R)-(2R)-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one(2R)-Pinocembrin(R)-5,7-Dihydroxy-2-phenylchroman-4-onepinocembrine(2R)-5,7-dihydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one(2R)-2,3-Dihydro-5,7-dihydroxy-2-phenyl-4H-1-benzopyran-4-one(R)-2,3-dihydro-5,7-dihydroxy-2-phenyl-4H-1-benzopyran-4-one(-)-Pinocembrin(-)-Pinocoembrin
Minimized Energy
1.253.78
Molecular Weight
256.070270.090
Molecular Volume
197.56214.03
Molecular Weight
256.25256.253270.28
Molecule Formula
C15H12O4
Num Macro Chains
0
Molecular Formula
C15H12O4C16H14O4
Molecular Formula
C15H12O4C16H14O4
Molecular Formula
C15H12O4
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
1920
Num Explicit Bonds
2122
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2875.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
12
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.61-2.846
Admet Ext Hepatotoxic
-4.04198-6.51741
Admet Unknown Alog P98
0
Molecular Surface Area
239.42259.26
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.7566.76
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.2660.281
Admet Ext Ppb Applicability#Md
10.771610.9591
Fda Maximum Daily Dose (Fdamdd)
0.1670.394
Admet Ext Hepatotoxic#Prediction
01
Admet Ext Cyp2 D6 Applicability#Md
13.7414.644
Admet Ext Ppb Applicability#Mdpvalue
0.5081420.605459
Molecular Fractional Polar Surface Area
0.2570.278
Admet Ext Hepatotoxic Applicability#Md
11.520911.9637
Admet Ext Cyp2 D6 Applicability#Mdpvalue
5.1e-055e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0001870.001039
Quantitative Estimate Of Drug Likeness（Qed）
0.8230.880