Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 8Experiment: 1Herb: 12Ingredient: 1Reference: 3Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21754
- Core Entity Id
- 27366
- Source Entity Count
- 1
- Preferred Name
- Hydroquinone
- Name En
- Pubchem Id
- 785
- Smiles Canonical
- Oc1ccc(O)cc1
- Molecular Formula
- C6H6O2
- Molecular Weight
- 110.1120
- Inchikey
- QIGBRXMKCJKVMJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
- Isomeric Smiles
- C1=CC(=CC=C1O)O
- Cas Id
- 123-31-9
- Ob Score
- 29.2590
- Mol Logp
- 1.0978
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4910
- Polar Surface Area
- 40.4600
- Molecular Volume
- 86.0900
- Alogp
- 1.3460
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benzenediol,9ci
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Benzenediol,9ci
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hydroquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hydroquinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hydroquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
benzenediol,9ci
Role
preferred
Source
TCMBank
Preferred
Yes
Name
hydroquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
木瓜;多脂松;加拿大苍耳;满山红;千里光;西洋梨;越橘叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUO ZHI SONG; HUI QIN ; JI SHI TENG; JI SHI TENG GUO; JIA NA DA CANG ER; MAN SHAN HONG; MI PU LUO TI YA MU ; QIANLI GUANG; XI YANG LI; YUE JU YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Anise; Chaenomeles speciosa; CIimbing GroundseI; Common Pear; Cowberry Leaf; Dahurian Rhododendron; Fevervine ;Fevervine Fruit ; Red Pine ; Sugar Bush
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,4-Dihydroxybenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Dihydroxybenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-benzenediol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-benzenediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
123-31-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
123-31-9
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzene-1,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzene-1,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydroquinone
Role
alias
Source
TCMBank
Preferred
No
Name
Quinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quinol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Benzenediol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Benzenediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Hydroquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Hydroquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Hydroxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Hydroxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.祛风湿散寒药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and cold dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
p-dihydroxybenzene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山慈菇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Pleione bulbocodioides
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Asarum sagittarioides
Role
TCM_name_en
Source
TCMBank
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
Name
P-hydroxy phenol;hydroquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
.alpha.-Hydroquinone
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-Quinol
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Dihydrobenzoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Dihydroxy-benzeen
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Dihydroxy-benzeen [Dutch]
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Dihydroxy-benzol
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Dihydroxy-benzol [German]
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Dihydroxybenzen
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Dihydroxybenzen [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Diidrobenzene
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Diidrobenzene [Italian]
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Hydroxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
57534-13-1
Role
alias
Source
TCMBank
Preferred
No
Name
8027-02-9
Role
alias
Source
TCMBank
Preferred
No
Name
940291-89-4
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-00072
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-000964
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-220864
Role
alias
Source
TCMBank
Preferred
No
Name
Arctuvin
Role
alias
Source
TCMBank
Preferred
No
Name
Artra
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002291
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, p-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzohydroquinone
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoquinol
Role
alias
Source
TCMBank
Preferred
No
Name
Black and White Bleaching Cream
Role
alias
Source
TCMBank
Preferred
No
Name
C00530
Role
alias
Source
TCMBank
Preferred
No
Name
C15603
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 714
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17594
Role
alias
Source
TCMBank
Preferred
No
Name
D00073
Role
alias
Source
TCMBank
Preferred
No
Name
Derma-Blanch
Role
alias
Source
TCMBank
Preferred
No
Name
Diak 5
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydroquinone
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydroxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006865
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-617-8
Role
alias
Source
TCMBank
Preferred
No
Name
EU-0100577
Role
alias
Source
TCMBank
Preferred
No
Name
Eldopaque
Role
alias
Source
TCMBank
Preferred
No
Name
Eldopaque Forte
Role
alias
Source
TCMBank
Preferred
No
Name
Eldoquin
Role
alias
Source
TCMBank
Preferred
No
Name
Eldoquin (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
Eldoquin Forte
Role
alias
Source
TCMBank
Preferred
No
Name
Fluocinolone acetonide mixture with hydroquinone and tretinoin
Role
alias
Source
TCMBank
Preferred
No
Name
Fluocinolone acetonide, hydroquinone, and tretinoin
Role
alias
Source
TCMBank
Preferred
No
Name
H17902_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
H3660_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
H9003_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
HE 5
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 577
Role
alias
Source
TCMBank
Preferred
No
Name
HT1014_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
HYDROP
Role
alias
Source
TCMBank
Preferred
No
Name
Hidroquinone
Role
alias
Source
TCMBank
Preferred
No
Name
Hydrochinon
Role
alias
Source
TCMBank
Preferred
No
Name
Hydrochinon [Czech, Polish]
Role
alias
Source
TCMBank
Preferred
No
Name
Hydroquinole
Role
alias
Source
TCMBank
Preferred
No
Name
Hydroquinone (USP)
Role
alias
Source
TCMBank
Preferred
No
Name
Hydroquinone / tretinoin / fluocinolone
Role
alias
Source
TCMBank
Preferred
No
Name
Hydroquinone 4%, tretinoin 0.05%, fluocinolone acetonide 0.01%
Role
alias
Source
TCMBank
Preferred
No
Name
Hydroquinone [UN2662] [Poison]
Role
alias
Source
TCMBank
Preferred
No
Name
Hydroquinone polymer
Role
alias
Source
TCMBank
Preferred
No
Name
Hydroquinone tablets
Role
alias
Source
TCMBank
Preferred
No
Name
Hydroquinone/tretinoin/fluocinolone cream
Role
alias
Source
TCMBank
Preferred
No
Name
Idrochinone
Role
alias
Source
TCMBank
Preferred
No
Name
Idrochinone [Italian]
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001809
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_002237
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004805
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_007373
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001511
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001246
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_002237
Role
alias
Source
TCMBank
Preferred
No
Name
LS-187959
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac-H-9003
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_000577
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000069815
Role
alias
Source
TCMBank
Preferred
No
Name
Melanex
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015523-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090880-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090880-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090880-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCI-C55834
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 9247
Role
alias
Source
TCMBank
Preferred
No
Name
Phiaquin
Role
alias
Source
TCMBank
Preferred
No
Name
Pyrogentistic acid
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL4934871
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000059154
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001883
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1504237
Role
alias
Source
TCMBank
Preferred
No
Name
ST5214344
Role
alias
Source
TCMBank
Preferred
No
Name
Solaquin Forte
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000769
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001672
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000656
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_000633
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_001430
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001757
Role
alias
Source
TCMBank
Preferred
No
Name
Tecquinol
Role
alias
Source
TCMBank
Preferred
No
Name
Tenox HQ
Role
alias
Source
TCMBank
Preferred
No
Name
Tequinol
Role
alias
Source
TCMBank
Preferred
No
Name
Tretinoin, hydroquinone, and fluocinolone acetonide
Role
alias
Source
TCMBank
Preferred
No
Name
Triluma
Role
alias
Source
TCMBank
Preferred
No
Name
UN2662
Role
alias
Source
TCMBank
Preferred
No
Name
Usaf ek-356
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QR DQ
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00001541
Role
alias
Source
TCMBank
Preferred
No
Name
c0091
Role
alias
Source
TCMBank
Preferred
No
Name
hydroquinol
Role
alias
Source
TCMBank
Preferred
No
Name
p Benzendiol
Role
alias
Source
TCMBank
Preferred
No
Name
p-Dihydroxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
p-Dioxobenzene
Role
alias
Source
TCMBank
Preferred
No
Name
p-Dioxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
para-Dihydroxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
para-Dioxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
para-Hydroquinone
Role
alias
Source
TCMBank
Preferred
No
Name
para-Hydroxyphenol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Benzenediol,9ci木瓜;多脂松;加拿大苍耳;满山红;千里光;西洋梨;越橘叶DUO ZHI SONG; HUI QIN ; JI SHI TENG; JI SHI TENG GUO; JIA NA DA CANG ER; MAN SHAN HONG; MI PU LUO TI YA MU ; QIANLI GUANG; XI YANG LI; YUE JU YEAnise; Chaenomeles speciosa; CIimbing GroundseI; Common Pear; Cowberry Leaf; Dahurian Rhododendron; Fevervine ;Fevervine Fruit ; Red Pine ; Sugar Bush1,4-Dihydroxybenzene1,4-benzenediol123-31-94-HydroxyphenolBenzene-1,4-diolQuinolp-Benzenediolp-Hydroquinonep-Hydroxyphenol15.祛风湿药(23-26)wind-dampness dispelling medicinal1.祛风湿散寒药(13-13)wind-dampness dispelling and cold dispersing medicinalp-dihydroxybenzene山慈菇Pleione bulbocodioidesAsarum sagittarioides2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinalP-hydroxy phenol;hydroquinone.alpha.-Hydroquinone.beta.-Quinol1,4-Dihydrobenzoquinone1,4-Dihydroxy-benzeen1,4-Dihydroxy-benzeen [Dutch]1,4-Dihydroxy-benzol1,4-Dihydroxy-benzol [German]1,4-Dihydroxybenzen1,4-Dihydroxybenzen [Czech]1,4-Diidrobenzene1,4-Diidrobenzene [Italian]1,4-Hydroxybenzene57534-13-18027-02-9940291-89-4AI3-00072AIDS-000964AIDS-220864ArctuvinArtraBSPBio_002291Benzene, p-dihydroxy-BenzohydroquinoneBenzoquinolBlack and White Bleaching CreamC00530C15603CCRIS 714CHEBI:17594D00073Derma-BlanchDiak 5DihydroquinoneDihydroxybenzeneDivK1c_006865EINECS 204-617-8EU-0100577EldopaqueEldopaque ForteEldoquinEldoquin (TN)Eldoquin ForteFluocinolone acetonide mixture with hydroquinone and tretinoinFluocinolone acetonide, hydroquinone, and tretinoinH17902_SIALH3660_SIALH9003_SIGMAHE 5HSDB 577HT1014_SIGMAHYDROPHidroquinoneHydrochinonHydrochinon [Czech, Polish]HydroquinoleHydroquinone (USP)Hydroquinone / tretinoin / fluocinoloneHydroquinone 4%, tretinoin 0.05%, fluocinolone acetonide 0.01%Hydroquinone [UN2662] [Poison]Hydroquinone polymerHydroquinone tabletsHydroquinone/tretinoin/fluocinolone creamIdrochinoneIdrochinone [Italian]InChI=1/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8KBio1_001809KBio2_002237KBio2_004805KBio2_007373KBio3_001511KBioGR_001246KBioSS_002237LS-187959Lopac-H-9003Lopac0_000577MLS000069815MelanexNCGC00015523-01NCGC00090880-01NCGC00090880-03NCGC00090880-04NCI-C55834NSC 9247PhiaquinPyrogentistic acidSCHEMBL4934871SMR000059154SPBio_001883SPECTRUM1504237ST5214344Solaquin ForteSpecPlus_000769Spectrum2_001672Spectrum3_000656Spectrum4_000633Spectrum5_001430Spectrum_001757TecquinolTenox HQTequinolTretinoin, hydroquinone, and fluocinolone acetonideTrilumaUN2662Usaf ek-356WLN: QR DQZINC00001541c0091hydroquinolp Benzendiolp-Dioxobenzenep-Dioxybenzenepara-Dihydroxybenzenepara-Dioxybenzenepara-Hydroquinonepara-Hydroxyphenol
Cross References
Trusted external identifiers retained for this final record.
Cas
123-31-957534-13-1
Hit
C0130
Herb
HBIN017761HBIN029685HBIN039702
Npass
NPC65517
Tcmid
973939106
Tcmsp
MOL000579
Sym Map
SMIT00414
Tcm Id
365463791494014941
Pub Chem
785
Tcmbank
TCMBANKIN017520TCMBANKIN053003TCMBANKIN015242TCMBANKIN058261
Itcmdb Generated
ITX-INGREDIENT-BA0238096511ITX-INGREDIENT-5DA7C24C274F
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.5
Jx
2.95525
Jy
3.05763
Bic
0.43359
Cic
1.5
Phi
1.28159
Sic
0.5
Log D
1.344
Sc 0
8
Sc 1
8
Sc 2
10
Type
Other ingredients
Alog P
1.346
Chi 0
5.98312
Chi 1
3.78769
Chi 2
3.36504
In Ch I
InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
Mol Wt
110.112
Pmi X
11.723
Cas Id
123-31-9
Energy
14.08
Sc 3 C
2
Sc 3 P
10
Smiles
c1(O[H])c([H])c([H])c(O[H])c([H])c1[H]
Zagreb
36
37 Flag
37
Chi 3 C
0.57735
Chi 3 P
2.30453
Chi V 0
4.20382
Chi V 1
2.26858
Chi V 2
1.51639
C Count
6
Kappa 1
6.125
Kappa 2
2.51999
Kappa 3
1.79999
Mol Log P
1.0978
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
29.446
Chi 3 Ch
0
Dipole X
0.00006
Dipole Y
-0.00948
Dipole Z
-0.00001
Iac Mean
1.44881
In Ch Ikey
QIGBRXMKCJKVMJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
29.25929.2590351
Suppress
0
Tcm Name
木瓜;多脂松;加拿大苍耳;满山红;千里光;西洋梨;越橘叶
Admet Bbb
-0.397
Chi V 3 C
0.14907
Chi V 3 P
0.8497
Es Sum D O
0
Es Sum T N
0
E Adj Equ
57.3464
E Adj Mag
86.4386
Hba Count
0
Hbd Count
2
Iac Total
20.2834
Jurs Rasa
0.57408
Jurs Rncg
0.42976
Jurs Rncs
22.4714
Jurs Rpcg
0.5
Jurs Rpcs
3.74365
Jurs Rpsa
0.42591
Jurs Sasa
246.538
Jurs Tasa
141.534
Jurs Tpsa
105.003
Num Atoms
8
Num Bonds
8
Num Rings
1
Shadow Xy
32.5444
Shadow Xz
22.791
Shadow Yz
14.9591
Shadow Nu
2.53475
Tcm Name2
DUO ZHI SONG; HUI QIN ; JI SHI TENG; JI SHI TENG GUO; JIA NA DA CANG ER; MAN SHAN HONG; MI PU LUO TI YA MU ; QIANLI GUANG; XI YANG LI; YUE JU YE
V Adj Equ
51.9218
V Adj Mag
64
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/木瓜/3D/hydroquinone.mol2
Chi V 3 Ch
0
Dipole Mag
0.00947
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
17.291
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.28005
Kappa 2 Am
1.94178
Kappa 3 Am
1.30928
Num Hdonors
2
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
5.703
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.338
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
-217.071
Jurs Dpsa 3
42.6868
Jurs Fnsa 1
0.94023
Jurs Fnsa 2
-0.78955
Jurs Fnsa 3
-0.16888
Jurs Fpsa 1
0.05976
Jurs Fpsa 2
0.00854
Jurs Fpsa 3
0.00427
Jurs Pnsa 1
231.804
Jurs Pnsa 2
-194.653
Jurs Pnsa 3
-41.6336
Jurs Ppsa 1
14.7331
Jurs Ppsa 3
1.05322
Jurs Wnsa 1
57.1485
Jurs Wnsa 2
-47.9893
Jurs Wnsa 3
-10.2643
Jurs Wpsa 1
3.63226
Jurs Wpsa 3
0.25965
Num Pi Bonds
0
Tcm Name En
Anise; Chaenomeles speciosa; CIimbing GroundseI; Common Pear; Cowberry Leaf; Dahurian Rhododendron; Fevervine ;Fevervine Fruit ; Red Pine ; Sugar Bush
Level1 Name
15.祛风湿药(23-26)
Level2 Name
1.祛风湿散寒药(13-13)
Admet Psa 2 D
41.631
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
2
Admet Alog P98
1.345
Admet Ext Ppb
-6.29377
Drug Likeness
0.491
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
2
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
6
Organic Count
8
Rad Of Gyration
1.39662
Shadow Xyfrac
0.64848
Shadow Xzfrac
0.77777
Shadow Yzfrac
0.75555
Strain Energy
14.54
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
110.037
Molecular Sasa
266.922
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.6183
Shadow Ylength
5.82309
Shadow Zlength
3.40005
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
2
Isomeric Smiles
C1=CC(=CC=C1O)O
Molecular Savol
236.654
Molecule Weight
110.12
Num Atom Classes
3
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.96533
Admet Solubility
-0.776
Canonical Smiles
C1=CC(=CC=C1O)O
Minimized Energy
-0.46
Molecular Volume
86.09
Molecular Weight
110.11110.111
Molecule Formula
C6H6O2
Num Macro Chains
0
Molecular Formula
C6H6O2
Molecular Formula
C6H6O2
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
8
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
87.6544
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.551
Admet Ext Hepatotoxic
-0.982314
Admet Unknown Alog P98
0
Molecular Surface Area
114.49
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
40.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.328
Admet Ext Ppb Applicability#Md
8.91912
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.96592
Admet Ext Ppb Applicability#Mdpvalue
0.997732
Molecular Fractional Polar Surface Area
0.353
Admet Ext Hepatotoxic Applicability#Md
6.89746
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.122835
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.997173