Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 6Target: 13Links: 31
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23302
- Core Entity Id
- 29084
- Source Entity Count
- 1
- Preferred Name
- Juglone
- Name En
- Pubchem Id
- 3806
- Smiles Canonical
- C1=CC2=C(C(=O)C=CC2=O)C(=C1)O
- Molecular Formula
- C10H6O3
- Molecular Weight
- 174.1550
- Inchikey
- KQPYUDDGWXQXHS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H
- Isomeric Smiles
- C1=CC2=C(C(=O)C=CC2=O)C(=C1)O
- Cas Id
- 481-39-0
- Ob Score
- 25.7430
- Mol Logp
- 1.3274
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6450
- Polar Surface Area
- 54.3700
- Molecular Volume
- 124.5000
- Alogp
- 1.5150
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Juglone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Juglone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Juglone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Juglone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
juglone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1, 8-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Naphthalenedione,5-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Naphthoquinone, 5-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Naphthoquinone, 5-hydroxy- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Naphthoquinone, 8-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-dihydro-1,4-dioxo-5-hydroxynaphthalene
Role
alias
Source
TCMBank
Preferred
No
Name
3b7j
Role
alias
Source
TCMBank
Preferred
No
Name
4-08-00-02368 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
481-39-0
Role
alias
Source
HERB_v2
Preferred
No
Name
481-39-0
Role
alias
Source
TCMBank
Preferred
No
Name
481-39-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-HNQ
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxy-1,4-naftochinon
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxy-1,4-naftochinon [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxy-1,4-naphthalenedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-1,4-naphthalenedione
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-1,4-naphthalenedione, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxy-1,4-naphthlenedione
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxy-1,4-naphthoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-1,4-naphthoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxy-1,4-naphthoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-1,4-naphthoquinone, 97%
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxy-1,4-naphthosemiquinone
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxy-p-naphthoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxynaphthalene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxynaphthalene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxynaphthalene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxynaphthoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-1,4- naphthalenedione
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-1,4-dihydronaphthalene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-1,4-naphthoquinone, 4
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-1,4-naphtoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
59990_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
8-Hydroxy-1,4-naphthalenedione
Role
alias
Source
TCMBank
Preferred
No
Name
8-Hydroxy-1,4-naphthoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
AB0019716
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1GR8
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6B0X
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q794F
Role
alias
Source
TCMBank
Preferred
No
Name
ACM481130
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1AFTN
Role
alias
Source
TCMBank
Preferred
No
Name
ACN-049171
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-005215
Role
alias
Source
TCMBank
Preferred
No
Name
AK307307
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS001576598
Role
alias
Source
TCMBank
Preferred
No
Name
AM20040546
Role
alias
Source
TCMBank
Preferred
No
Name
AN-23490
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-30636
Role
alias
Source
TCMBank
Preferred
No
Name
Akhnot
Role
alias
Source
HERB_v2
Preferred
No
Name
Akhnot
Role
alias
Source
TCMBank
Preferred
No
Name
Akhnot
Role
alias
Source
itcmdb_public
Preferred
No
Name
Antibiotic PD7
Role
alias
Source
TCMBank
Preferred
No
Name
Avastin+/-Tarceva
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM24777
Role
alias
Source
TCMBank
Preferred
No
Name
BG01503871
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1909764
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_001157
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002676
Role
alias
Source
TCMBank
Preferred
No
Name
Bio1_000441
Role
alias
Source
TCMBank
Preferred
No
Name
Bio1_000930
Role
alias
Source
TCMBank
Preferred
No
Name
Bio1_001419
Role
alias
Source
TCMBank
Preferred
No
Name
Bio2_000409
Role
alias
Source
TCMBank
Preferred
No
Name
Bio2_000889
Role
alias
Source
TCMBank
Preferred
No
Name
C-05811
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. 75500
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. Natural Brown 7
Role
alias
Source
TCMBank
Preferred
No
Name
C03840
Role
alias
Source
TCMBank
Preferred
No
Name
CC-21839
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-40256
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 5423
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:15794
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL43612
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8B1734
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 515AA
Role
alias
Source
TCMBank
Preferred
No
Name
D02FPF
Role
alias
Source
TCMBank
Preferred
No
Name
D08PZH
Role
alias
Source
TCMBank
Preferred
No
Name
D0C0NH
Role
alias
Source
TCMBank
Preferred
No
Name
DB-005382
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID0031504
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_001026
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-567-5
Role
alias
Source
TCMBank
Preferred
No
Name
F0451-0746
Role
alias
Source
TCMBank
Preferred
No
Name
FCH1114383
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0627559
Role
alias
Source
TCMBank
Preferred
No
Name
H47003_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1362I19
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1792I19
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1923G07
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1990I19
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3403I19
Role
alias
Source
TCMBank
Preferred
No
Name
HMS503M13
Role
alias
Source
TCMBank
Preferred
No
Name
I14-6718
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_001026
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_002164
Role
alias
Source
TCMBank
Preferred
No
Name
IN1286
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12
Role
alias
Source
TCMBank
Preferred
No
Name
Iuglon
Role
alias
Source
TCMBank
Preferred
No
Name
J-650071
Role
alias
Source
TCMBank
Preferred
No
Name
JUG
Role
alias
Source
TCMBank
Preferred
No
Name
Juglane
Role
alias
Source
TCMBank
Preferred
No
Name
Juglon
Role
alias
Source
HERB_v2
Preferred
No
Name
Juglon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Juglon
Role
alias
Source
TCMBank
Preferred
No
Name
Jugnlon
Role
alias
Source
TCMBank
Preferred
No
Name
KB-73530
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001026
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000497
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000895
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_002470
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003065
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003463
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005038
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005633
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006031
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_007606
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_000913
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_000914
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002176
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002948
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_000497
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002257
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002470
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000497
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000895
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_002477
Role
alias
Source
TCMBank
Preferred
No
Name
KQPYUDDGWXQXHS-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
KS-0000195Q
Role
alias
Source
TCMBank
Preferred
No
Name
LS-2142
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-5238429657
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00001684
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-725-926
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095247-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095247-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095247-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095247-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095247-05
Role
alias
Source
TCMBank
Preferred
No
Name
NCI 2323
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_001026
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 622948
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-34266
Role
alias
Source
TCMBank
Preferred
No
Name
NSC153189
Role
alias
Source
TCMBank
Preferred
No
Name
Nucin
Role
alias
Source
TCMBank
Preferred
No
Name
Nucin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nucin
Role
alias
Source
HERB_v2
Preferred
No
Name
Oil Red BS
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100522
Role
alias
Source
TCMBank
Preferred
No
Name
QC-1358
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-030750
Role
alias
Source
TCMBank
Preferred
No
Name
Regianin
Role
alias
Source
TCMBank
Preferred
No
Name
Regianin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Regianin
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL34185
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066542.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMP1_000168
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000856
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM300038
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002406
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002406-1
Role
alias
Source
TCMBank
Preferred
No
Name
ST50330598
Role
alias
Source
TCMBank
Preferred
No
Name
ST5330598
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000778
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001228
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001769
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000357
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000415
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-W6Q80SK9L6
Role
alias
Source
TCMBank
Preferred
No
Name
V0179
Role
alias
Source
TCMBank
Preferred
No
Name
W6Q80SK9L6
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: L66 BV EVJ GQ
Role
alias
Source
TCMBank
Preferred
No
Name
Walnut extract
Role
alias
Source
TCMBank
Preferred
No
Name
Yuglon
Role
alias
Source
TCMBank
Preferred
No
Name
Yuglon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Yuglon
Role
alias
Source
HERB_v2
Preferred
No
Name
ZB014304
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00526257
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC526257
Role
alias
Source
TCMBank
Preferred
No
Name
cMAP_000058
Role
alias
Source
TCMBank
Preferred
No
Name
juglone
Role
alias
Source
TCMBank
Preferred
No
Name
化香树叶; 胡桃仁; 粗皮山核桃; 黑胡桃; 美国山核桃
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUA XIANG SHU YE; HU TAO REN; CU PI SHAN HE TAO; HEI HU TAO; MEI GUO SHAN HE TAO;
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dyetree Leaf; EngIish WaInut Seed; Shagbark Hickory; Black Walnut; Pecan
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1, 8-hydroxy-1,4-Naphthalenedione,5-hydroxy-1,4-Naphthoquinone, 5-hydroxy-1,4-Naphthoquinone, 5-hydroxy- (8CI)1,4-Naphthoquinone, 8-hydroxy-1,4-dihydro-1,4-dioxo-5-hydroxynaphthalene3b7j4-08-00-02368 (Beilstein Handbook Reference)481-39-05-HNQ5-Hydroxy-1,4-naftochinon5-Hydroxy-1,4-naftochinon [Czech]5-Hydroxy-1,4-naphthalenedione5-Hydroxy-1,4-naphthalenedione, 9CI5-Hydroxy-1,4-naphthlenedione5-Hydroxy-1,4-naphthoquinone5-Hydroxy-1,4-naphthoquinone, 97%5-Hydroxy-1,4-naphthosemiquinone5-Hydroxy-p-naphthoquinone5-Hydroxynaphthalene-1,4-dione5-Hydroxynaphthoquinone5-hydroxy-1,4- naphthalenedione5-hydroxy-1,4-dihydronaphthalene-1,4-dione5-hydroxy-1,4-naphthoquinone, 45-hydroxy-1,4-naphtoquinone59990_FLUKA8-Hydroxy-1,4-naphthalenedione8-Hydroxy-1,4-naphthoquinoneAB0019716AC1L1GR8AC1Q6B0XAC1Q794FACM481130ACMC-1AFTNACN-049171AIDS-005215AK307307AKOS001576598AM20040546AN-23490ANW-30636AkhnotAntibiotic PD7Avastin+/-TarcevaBDBM24777BG01503871BRN 1909764BSPBio_001157BSPBio_002676Bio1_000441Bio1_000930Bio1_001419Bio2_000409Bio2_000889C-05811C.I. 75500C.I. Natural Brown 7C03840CC-21839CCG-40256CCRIS 5423CHEBI:15794CHEMBL43612CTK8B1734Caswell No. 515AAD02FPFD08PZHD0C0NHDB-005382DTXSID0031504DivK1c_001026EINECS 207-567-5F0451-0746FCH1114383FT-0627559H47003_ALDRICHHMS1362I19HMS1792I19HMS1923G07HMS1990I19HMS3403I19HMS503M13I14-6718IDI1_001026IDI1_002164IN1286InChI=1/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12IuglonJ-650071JUGJuglaneJuglonJugnlonKB-73530KBio1_001026KBio2_000497KBio2_000895KBio2_002470KBio2_003065KBio2_003463KBio2_005038KBio2_005633KBio2_006031KBio2_007606KBio3_000913KBio3_000914KBio3_002176KBio3_002948KBioGR_000497KBioGR_002257KBioGR_002470KBioSS_000497KBioSS_000895KBioSS_002477KQPYUDDGWXQXHS-UHFFFAOYSA-NKS-0000195QLS-2142MCULE-5238429657MFCD00001684MolPort-000-725-926NCGC00095247-01NCGC00095247-02NCGC00095247-03NCGC00095247-04NCGC00095247-05NCI 2323NINDS_001026NSC 622948NSC-34266NSC153189NucinOil Red BSQ-100522QC-1358RTR-030750RegianinSCHEMBL34185SDCCGMLS-0066542.P001SMP1_000168SPBio_000856SPECTRUM300038SR-05000002406SR-05000002406-1ST50330598ST5330598Spectrum2_000778Spectrum3_001228Spectrum4_001769Spectrum5_000357Spectrum_000415UNII-W6Q80SK9L6V0179W6Q80SK9L6WLN: L66 BV EVJ GQWalnut extractYuglonZB014304ZINC00526257ZINC526257cMAP_000058化香树叶; 胡桃仁; 粗皮山核桃; 黑胡桃; 美国山核桃HUA XIANG SHU YE; HU TAO REN; CU PI SHAN HE TAO; HEI HU TAO; MEI GUO SHAN HE TAO;Dyetree Leaf; EngIish WaInut Seed; Shagbark Hickory; Black Walnut; Pecan
Cross References
Trusted external identifiers retained for this final record.
Cas
481-39-0
Hit
C0163
Herb
HBIN031581
Npass
NPC108288
Tcmid
11900
Tcmsp
MOL009115
Sym Map
SMIT00289
Tcm Id
1200513100131011404714048140491733721221248013270
Pub Chem
3806
Tcmbank
TCMBANKIN000101TCMBANKIN054064
Etcm Ingredient
Juglone
Itcmdb Generated
ITX-INGREDIENT-0823D7D5D450ITX-INGREDIENT-270B193829EA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08505
Jx
2.69203
Jy
2.77813
Bic
0.71381
Cic
0.61538
Phi
1.60057
Sic
0.83369
Log D
1.515
Sc 0
13
Sc 1
14
Sc 2
20
Type
Other ingredients
Alog P
1.515
Chi 0
9.42228
Chi 1
6.19837
Chi 2
5.68131
In Ch I
InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H
Mol Wt
174.155
Pmi X
66.6269
Cas Id
481-39-0
Energy
14.49
Sc 3 C
5
Sc 3 P
27
Smiles
C1=CC2=C(C(=O)C=CC2=O)C(=C1)O
Zagreb
68
Chi 3 C
0.9543
Chi 3 P
4.81369
Chi V 0
6.65046
Chi V 1
3.78655
Chi V 2
2.76153
Kappa 1
9.55102
Kappa 2
3.63
Kappa 3
1.64609
Mol Log P
1.3274
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
48.027
Chi 3 Ch
0
Dipole X
-0.88212
Dipole Y
-2.90772
Dipole Z
0.00042
Iac Mean
1.43298
In Ch Ikey
KQPYUDDGWXQXHS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
25.74325.7430499925.74305
Suppress
0
Tcm Name
化香树叶; 胡桃仁; 粗皮山核桃; 黑胡桃; 美国山核桃
Admet Bbb
-0.563
Chi V 3 C
0.31706
Chi V 3 P
1.9404
Es Sum D O
22.485
Es Sum T N
0
E Adj Equ
143.083
E Adj Mag
212.877
Hba Count
2
Hbd Count
1
Iac Total
27.2267
Jurs Rasa
0.61317
Jurs Rncg
0.32774
Jurs Rncs
13.0633
Jurs Rpcg
0.33907
Jurs Rpcs
2.53874
Jurs Rpsa
0.38682
Jurs Sasa
310.782
Jurs Tasa
190.564
Jurs Tpsa
120.218
Num Atoms
13
Num Bonds
14
Num Rings
2
Shadow Xy
49.4707
Shadow Xz
23.3193
Shadow Yz
22.1184
Shadow Nu
2.56025
Tcm Name2
HUA XIANG SHU YE; HU TAO REN; CU PI SHAN HE TAO; HEI HU TAO; MEI GUO SHAN HE TAO;
V Adj Equ
109.466
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/4617.mol2
Reference
658, 4185
Chi V 3 Ch
0
Dipole Mag
3.03857
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
9.337
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.88591
Kappa 2 Am
2.63856
Kappa 3 Am
1.09708
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
4.458
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.238
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.383
Es Sum Dss C
-0.571
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
-243.638
Jurs Dpsa 3
46.6368
Jurs Fnsa 1
0.89197
Jurs Fnsa 2
-0.98011
Jurs Fnsa 3
-0.13707
Jurs Fpsa 1
0.10802
Jurs Fpsa 2
0.06016
Jurs Fpsa 3
0.013
Jurs Pnsa 1
277.21
Jurs Pnsa 2
-304.599
Jurs Pnsa 3
-42.5959
Jurs Ppsa 1
33.5721
Jurs Ppsa 3
4.04095
Jurs Wnsa 1
86.1519
Jurs Wnsa 2
-94.6639
Jurs Wnsa 3
-13.238
Jurs Wpsa 1
10.4336
Jurs Wpsa 3
1.25585
Num Pi Bonds
0
Tcm Name En
Dyetree Leaf; EngIish WaInut Seed; Shagbark Hickory; Black Walnut; Pecan
Admet Psa 2 D
55.417
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
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
3
Num H Donors
1
Admet Alog P98
1.515
Admet Ext Ppb
-3.38641
Drug Likeness
0.645
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
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
3
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
11
Organic Count
13
Rad Of Gyration
1.99646
Shadow Xyfrac
0.69101
Shadow Xzfrac
0.78787
Shadow Yzfrac
0.791
Strain Energy
16.16
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
174.032
Molecular Sasa
326.458
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.70502
Shadow Ylength
8.2241
Shadow Zlength
3.40005
Admet Bbb Level
3
Isomeric Smiles
C1=CC2=C(C(=O)C=CC2=O)C(=C1)O
Molecular Savol
294.302
Molecule Weight
174.16
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.35757
Admet Solubility
-2.162
Canonical Smiles
C1=CC2=C(C(=O)C=CC2=O)C(=C1)O
Herb Alias Names
481-39-05-Hydroxy-1,4-naphthoquinone5-Hydroxy-1,4-naphthalenedione5-Hydroxynaphthalene-1,4-dioneRegianinNucinJuglonAkhnotYuglon
Minimized Energy
-1.67
Molecular Weight
174.030
Molecular Volume
124.5
Molecular Weight
174.15
Molecule Formula
C10H6O3
Num Macro Chains
0
Molecular Formula
C10H6O3
Molecular Formula
C10H6O3
Molecular Formula
C10H6O3
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
13
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
105.831
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.791
Admet Ext Hepatotoxic
-2.76189
Admet Unknown Alog P98
0
Molecular Surface Area
164.19
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
54.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.324
Admet Ext Ppb Applicability#Md
11.1737
Fda Maximum Daily Dose (Fdamdd)
0.813
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.3705
Admet Ext Ppb Applicability#Mdpvalue
0.397558
Molecular Fractional Polar Surface Area
0.331
Admet Ext Hepatotoxic Applicability#Md
9.16767
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.066209
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.37445
Quantitative Estimate Of Drug Likeness（Qed）
0.645