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
- 2879
- Core Entity Id
- 6390
- Source Entity Count
- 1
- Preferred Name
- Naringenin
- Name En
- Pubchem Id
- 439246
- Smiles Canonical
- C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
- Molecular Formula
- C15H12O5
- Molecular Weight
- 272.2560
- Inchikey
- FTVWIRXFELQLPI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
- Isomeric Smiles
- C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
- Cas Id
- Ob Score
- 59.2939
- Mol Logp
- 2.5099
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7420
- Polar Surface Area
- 86.9900
- Molecular Volume
- 204.0800
- Alogp
- 2.3730
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-Naringenin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5,7,4-Trihydroxy Flavanone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+/-)naringenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+/-)naringenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S)-Naringenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2s)-naringenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-naringenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(±)-Naringenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,7,4'-trihydroxyflavanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,7,4-Trihydroxy Flavanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,7,4-trihydroxy flavanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,7,4-trihydroxy flavanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Naringenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
枳壳; 薏苡仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
桑叶;泽漆;骨碎补
Role
TCM_name
Source
TCMBank
Preferred
No
Name
水红花子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
都咸子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus spp.
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
DU XIAN ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GU SUI BU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Cashew Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Fructus Polygoni Orientalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Morus alba;Euphorbia helioscopia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
ZHI KE; Coix lachryma-jobi
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
( inverted exclamation markA)-Naringenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
( inverted exclamation markA)-Naringenin
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-(2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(+/-)-Naringenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Naringenin
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-4',5,7-trihydroxyflavan-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-4',5,7-trihydroxyflavanone
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-5,7,4'-trihydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-naringenin
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-Naringenin
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-Naringenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-naringenin
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-naringenin
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2,3-dihydo-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-Naringenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Naringenin
Role
alias
Source
HERB_v2
Preferred
No
Name
17654-19-2
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone
Role
alias
Source
TCMBank
Preferred
No
Name
4',5,7-Trihydroxyflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',5,7-Trihydroxyflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
4',5,7-triOH-Flavone
Role
alias
Source
TCMBank
Preferred
No
Name
4',5,7-trihydroxyflavanone
Role
alias
Source
TCMBank
Preferred
No
Name
480-41-1
Role
alias
Source
TCMBank
Preferred
No
Name
480-41-1
Role
alias
Source
HERB_v2
Preferred
No
Name
480-41-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (2S)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (2R)-
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,4-Trihydroxyflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,4-Trihydroxyflavanone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,4-Trihydroxyflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
67604-48-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
67604-48-2
Role
alias
Source
HERB_v2
Preferred
No
Name
93602-28-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
93602-28-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1LDI7C
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-001417
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-08090
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS004119880
Role
alias
Source
TCMBank
Preferred
No
Name
ALBB-015405
Role
alias
Source
TCMBank
Preferred
No
Name
Asahina
Role
alias
Source
TCMBank
Preferred
No
Name
BB 0261506
Role
alias
Source
TCMBank
Preferred
No
Name
BBL010488
Role
alias
Source
TCMBank
Preferred
No
Name
BG00617674
Role
alias
Source
TCMBank
Preferred
No
Name
BG01564988
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_001954
Role
alias
Source
TCMBank
Preferred
No
Name
C00509
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-480-41-1
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17846
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:50201
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_000118
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3468H18
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_000118
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000118
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000727
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003295
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005863
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001454
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_000508
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000727
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-5852778653
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD03265520
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000574861
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-002-507-277
Role
alias
Source
TCMBank
Preferred
No
Name
N1370
Role
alias
Source
TCMBank
Preferred
No
Name
NAR
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016457-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017346-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163598-01
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000118
Role
alias
Source
TCMBank
Preferred
No
Name
Naringenine
Role
alias
Source
HERB_v2
Preferred
No
Name
Naringenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phytochemistry 8: 127 (1969)
Role
alias
Source
TCMBank
Preferred
No
Name
R6691
Role
alias
Source
TCMBank
Preferred
No
Name
SC-85987
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL17166263
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066570.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000156272
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000329
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1500746
Role
alias
Source
TCMBank
Preferred
No
Name
ST24036200
Role
alias
Source
TCMBank
Preferred
No
Name
STK801623
Role
alias
Source
TCMBank
Preferred
No
Name
STOCK1N-05989
Role
alias
Source
TCMBank
Preferred
No
Name
Salipurol
Role
alias
Source
HERB_v2
Preferred
No
Name
Salipurol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum2_000325
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000567
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_000124
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_001423
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000247
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00287
Role
alias
Source
TCMBank
Preferred
No
Name
YSO1
Role
alias
Source
TCMBank
Preferred
No
Name
ZB000410
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00156701
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1785
Role
alias
Source
TCMBank
Preferred
No
Name
naringenin
Role
alias
Source
HERB_v2
Preferred
No
Name
naringetol
Role
alias
Source
itcmdb_public
Preferred
No
Name
naringetol
Role
alias
Source
HERB_v2
Preferred
No
Name
pelargidanon
Role
alias
Source
itcmdb_public
Preferred
No
Name
pelargidanon
Role
alias
Source
HERB_v2
Preferred
No
Name
pelargidanon 1602
Role
alias
Source
TCMBank
Preferred
No
Name
rac Naringenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
rac Naringenin
Role
alias
Source
HERB_v2
Preferred
No
Name
salipurpol
Role
alias
Source
HERB_v2
Preferred
No
Name
salipurpol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1.解表药(28-28);4.利水渗湿药(27-27);8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal;dampness-resolving medicinal;blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12);1.利水消肿药(11-11);3.活血疗伤药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
3.活血疗伤药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
wind-heat dispersing;water-draining and swelling-dispersing medicinal;blood-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-Naringenin5,7,4-Trihydroxy Flavanone(+/-)naringenin(±)-Naringenin5,7,4'-trihydroxyflavanone枳壳; 薏苡仁桑叶;泽漆;骨碎补水红花子都咸子Citrus spp.DU XIAN ZIGU SUI BUCommon Cashew FruitFructus Polygoni OrientalisMorus alba;Euphorbia helioscopiaZHI KE; Coix lachryma-jobi( inverted exclamation markA)-Naringenin(+)-(2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one(+/-)-Naringenin(-)-Naringenin(2R)-4',5,7-trihydroxyflavan-4-one(2R)-4',5,7-trihydroxyflavanone(2R)-5,7,4'-trihydroxyflavone(2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one(2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one(2R)-naringenin(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-chromanone(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one(R)-naringenin(S)-2,3-dihydo-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one(S)-5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one(S)-Naringenin17654-19-22,3-Dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone4',5,7-Trihydroxyflavanone4',5,7-triOH-Flavone480-41-14H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (2S)-4H-1-benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (2R)-5,7,4-Trihydroxyflavanone5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one67604-48-293602-28-9AC1LDI7CAIDS-001417AJ-08090AKOS004119880ALBB-015405AsahinaBB 0261506BBL010488BG00617674BG01564988BSPBio_001954C00509CAS-480-41-1CHEBI:17846CHEBI:50201DivK1c_000118HMS3468H18IDI1_000118KBio1_000118KBio2_000727KBio2_003295KBio2_005863KBio3_001454KBioGR_000508KBioSS_000727MCULE-5852778653MFCD03265520MLS000574861MolPort-002-507-277N1370NARNCGC00016457-01NCGC00017346-01NCGC00163598-01NINDS_000118NaringeninePhytochemistry 8: 127 (1969)R6691SC-85987SCHEMBL17166263SDCCGMLS-0066570.P001SMR000156272SPBio_000329SPECTRUM1500746ST24036200STK801623STOCK1N-05989SalipurolSpectrum2_000325Spectrum3_000567Spectrum4_000124Spectrum5_001423Spectrum_000247TNP00287YSO1ZB000410ZINC00156701ZINC1785naringetolpelargidanonpelargidanon 1602rac Naringeninsalipurpol1.解表药(28-28);4.利水渗湿药(27-27);8.活血化瘀药(33-33)5.理气药(22-22)8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinalexterior-releasing medicinal;dampness-resolving medicinal;blood-activating and stasis-resolving medicinalqi-regulating medicinal2.发散风热药(12-12);1.利水消肿药(11-11);3.活血疗伤药(9-9)3.活血疗伤药(9-9)blood-activating trauma-curing medicinalwind-heat dispersing;water-draining and swelling-dispersing medicinal;blood-activating trauma-curing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
480-41-167604-48-2
Hit
C0242C0808
Herb
HBIN006816HBIN011235HBIN011236HBIN036366HBIN036367
Npass
NPC118784NPC311485NPC32441NPC79943
Tcmid
1527133019356984186942129
Tcmsp
MOL001040MOL004328
Sym Map
SMIT00202SMIT03519SMIT19787SMIT21645
Tcm Id
108751087610877108781220112202132421324313244132451333113332138261459814599146001461514964149651496614967149761688818448184491845018451184521845318454184551845618457185261852718528185292337323374233752421
Pub Chem
439246667495932
Tcmbank
TCMBANKIN010253TCMBANKIN010865TCMBANKIN014450TCMBANKIN036913TCMBANKIN050523TCMBANKIN051781TCMBANKIN057639TCMBANKIN058541
Itcmdb Generated
ITX-INGREDIENT-40411CB560D2ITX-INGREDIENT-4E59070B0FEBITX-INGREDIENT-787465ACE5D4ITX-INGREDIENT-834EC16E8476ITX-INGREDIENT-EA2614A8FC5CITX-INGREDIENT-F4F2C82B3022
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.38418
Jx
1.93424
Jy
2.01999
Bic
0.69662
Cic
0.93774
Phi
3.11447
Sic
0.78302
Log D
2.249
Sc 0
20
Sc 1
22
Sc 2
32
Type
Other ingredients
Alog P
2.373
Chi 0
14.2757
Chi 1
9.54171
Chi 2
9.129.12001
In Ch I
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
Mol Wt
272.256
Pmi X
98.073698.073998.088898.1182
Energy
36.5537.3938.2738.29
Sc 3 C
8
Sc 3 P
42
Smiles
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O[C@]1([H])(c2c([H])c([H])c(O[H])c([H])c2[H])Oc(c([H])c(O[H])c([H])c3O[H])c3C(=O)C1([H])[H]c1(O[H])c([H])c(O[C@@]([H])(c2c([H])c([H])c(O[H])c([H])c2[H])C([H])([H])C3=O)c3c(O[H])c1[H]c1(O[H])c([H])c(O[C@]([H])(c2c([H])c([H])c(O[H])c([H])c2[H])C([H])([H])C3=O)c3c(O[H])c1[H]c1(O[H])c([H])c([H])c([C@]2([H])Oc(c([H])c(O[H])c([H])c3O[H])c3C(=O)C2([H])[H])c([H])c1[H]
Zagreb
108
37 Flag
37
Chi 3 C
1.65986
Chi 3 P
7.34494
Chi V 0
10.4067
Chi V 1
6.09131
Chi V 2
4.66335
C Count
15
Kappa 1
14.9174
Kappa 2
6.01171
Kappa 3
3.12244
Mol Log P
2.509900000000002
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
70.429
Chi 3 Ch
0
Dipole X
-0.01833-0.01869-2.86641-2.86919
Dipole Y
1.725351.726753.31396
Dipole Z
-0.32248-0.32519-0.341590.34131
Iac Mean
1.46148
In Ch Ikey
FTVWIRXFELQLPI-UHFFFAOYSA-NFTVWIRXFELQLPI-ZDUSSCGKSA-N
Is Chiral
0
Ob Score
59.2938977359.29389773;42.3633211459.293898
Suppress
0
Tcm Name
枳壳; 薏苡仁桑叶;泽漆;骨碎补水红花子都咸子
Admet Bbb
-0.824
Chi V 3 C
0.58677
Chi V 3 P
3.24984
Es Sum D O
12.097
Es Sum T N
0
E Adj Equ
272.747
E Adj Mag
384
Hba Count
2
Hbd Count
3
Iac Total
46.7674
Jurs Rasa
0.566080.569470.572620.57333
Jurs Rncg
0.18966
Jurs Rncs
9.754329.876259.9169
Jurs Rpcg
0.23887
Jurs Rpcs
1.673121.73081
Jurs Rpsa
0.426660.427370.430520.43391
Jurs Sasa
438.237438.962439.036441.506
Jurs Tasa
248.53250.946251.429251.67
Jurs Tpsa
187.291190.077190.506
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
74.869174.910675.121375.1215
Shadow Xz
41.224141.224441.235641.2369
Shadow Yz
25.442625.442725.585125.5935
Shadow Nu
3.423093.424323.436033.43607
Tcm Name2
Citrus spp.DU XIAN ZIGU SUI BU
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/桑叶/structure/naringenin.mol2/TCM_database/2003_3d_all/6154.mol2/TCM_database/2007_3d_all/15278.mol2/TCM_database/5.理气药(22-22)/枳壳/structure/naringenin.mol2; /TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/薏苡仁/structure/naringenin.mol2/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/水红花子/Structure/naringenin.mol2
Reference
33714, 6, 581, 615, 658, 660, 3025, 3090, 3440, 4205, 4415,4626, 4708, 5041, 5508
Chi V 3 Ch
0
Dipole Mag
3.331543.331573.361843.36374
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
28.434
Es Sum Ss O
5.667
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.9574
Kappa 2 Am
4.80725
Kappa 3 Am
2.38302
Num Hdonors
3
Num Chains
5
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
8.777
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.681
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.249
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
-287.841-288.249-288.491-292.726
Jurs Dpsa 3
75.579275.622776.658576.7867
Jurs Fnsa 1
0.82780.828330.829140.8315
Jurs Fnsa 2
-1.57533-1.57632-1.57788-1.58236
Jurs Fnsa 3
-0.1586-0.15886-0.1602-0.16128
Jurs Fpsa 1
0.168490.170850.171660.17219
Jurs Fpsa 2
0.120340.122030.122610.12298
Jurs Fpsa 3
0.013430.01360.013620.01367
Jurs Pnsa 1
363.364363.439363.606367.116
Jurs Pnsa 2
-691.481-691.623-691.941-698.621
Jurs Pnsa 3
-69.6182-69.6184-70.7249-70.8043
Jurs Ppsa 1
74.390174.873175.356275.5977
Jurs Ppsa 3
5.933625.961095.982496.00436
Jurs Wnsa 1
159.24159.563159.609162.084
Jurs Wnsa 2
-303.033-303.648-303.736-308.446
Jurs Wnsa 3
-30.5093-30.5598-31.0856-31.2255
Jurs Wpsa 1
32.812232.843733.078533.1901
Jurs Wpsa 3
2.612372.619732.626532.63568
Num Pi Bonds
0
Tcm Name En
Common Cashew FruitFructus Polygoni Orientalis Morus alba;Euphorbia helioscopiaZHI KE; Coix lachryma-jobi
Level1 Name
1.解表药(28-28);4.利水渗湿药(27-27);8.活血化瘀药(33-33)5.理气药(22-22)8.活血化瘀药(33-33)
Level2 Name
2.发散风热药(12-12);1.利水消肿药(11-11);3.活血疗伤药(9-9)3.活血疗伤药(9-9)
Admet Psa 2 D
88.677
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
3
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.093
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.504
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
2.373
Admet Ext Ppb
-5.95194
Drug Likeness
0.742
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
5
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
20
Rad Of Gyration
2.854752.854953.21668
Shadow Xyfrac
0.616740.617060.61964
Shadow Xzfrac
0.750170.75072
Shadow Yzfrac
0.721110.72169
Strain Energy
34.0834.134.9134.92
Es Count Ss Ch2
1
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
272.068
Molecular Sasa
437.715
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.717213.719913.7362
Shadow Ylength
8.825798.82588.848288.84974
Shadow Zlength
3.997643.997674.006594.00724
Level1 Name En
blood-activating and stasis-resolving medicinalexterior-releasing medicinal;dampness-resolving medicinal;blood-activating and stasis-resolving medicinalqi-regulating medicinal
Level2 Name En
blood-activating trauma-curing medicinalwind-heat dispersing;water-draining and swelling-dispersing medicinal;blood-activating trauma-curing medicinal
Admet Bbb Level
3
Isomeric Smiles
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)OC1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
Molecular Savol
390.064
Molecule Weight
272.27
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
0.573529
Admet Solubility
-2.942
Canonical Smiles
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
Herb Alias Names
naringenin480-41-1(S)-NaringeninsalipurpolNaringenineSalipurol(S)-5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-onepelargidanonnaringetol
Minimized Energy
1.642.474.19
Molecular Volume
204.08204.42205.11207.85
Molecular Weight
272.25 g/mol272.253
Molecule Formula
C15H12O5
Num Macro Chains
0
Molecular Formula
C15H12O5
Molecular Formula
C15H12O5
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.16
Admet Ext Hepatotoxic
-2.20805
Admet Unknown Alog P98
0
Molecular Surface Area
250.75
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.356
Admet Ext Ppb Applicability#Md
10.6107
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.2378
Admet Ext Ppb Applicability#Mdpvalue
0.684833
Molecular Fractional Polar Surface Area
0.346
Admet Ext Hepatotoxic Applicability#Md
10.4075
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0000151.5e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.034254