Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 12Herb: 12Ingredient: 1Target: 20Links: 45
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13385
- Core Entity Id
- 18047
- Source Entity Count
- 1
- Preferred Name
- Caffeine
- Name En
- Pubchem Id
- 2519
- Smiles Canonical
- CN1C=NC2=C1C(=O)N(C(=O)N2C)C
- Molecular Formula
- C8H10N4O2
- Molecular Weight
- 194.1940
- Inchikey
- RYYVLZVUVIJVGH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
- Isomeric Smiles
- CN1C=NC2=C1C(=O)N(C(=O)N2C)C
- Cas Id
- 71701-02-5
- Ob Score
- 89.4580
- Mol Logp
- -1.0293
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5380
- Polar Surface Area
- 58.4400
- Molecular Volume
- 148.8600
- Alogp
- -0.1000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caffeine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caffeine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Caffeine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
caffeine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
caffeine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3,7-Trimethyl-2,6-dioxopurine
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,7-Trimethylxanthine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,7-Trimethylxanthine
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,7-Trimethylxanthine
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,7-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,7-trimethylpurine-2,6-dione
Role
alias
Source
TCMBank
Preferred
No
Name
1-methyltheobromine
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
27602_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion (coffein)
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-dihydro-1,3,7-trimethyl-1H-purine
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-dihydro-1,3,7-trimethyl-1H-purine (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
5-26-13-00558 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
5-26-13-00558 (Beilstein)
Role
alias
Source
TCMBank
Preferred
No
Name
58-08-2
Role
alias
Source
HERB_v2
Preferred
No
Name
58-08-2
Role
alias
Source
TCMBank
Preferred
No
Name
58-08-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-methyltheophylline
Role
alias
Source
TCMBank
Preferred
No
Name
71701-02-5
Role
alias
Source
TCMBank
Preferred
No
Name
75035_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
95789-13-2
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000085
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-20154
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS001649
Role
alias
Source
TCMBank
Preferred
No
Name
Alert-Pep
Role
alias
Source
TCMBank
Preferred
No
Name
Anhydrous caffeine
Role
alias
Source
TCMBank
Preferred
No
Name
Anhydrous caffeine (JP15)
Role
alias
Source
TCMBank
Preferred
No
Name
Anhydrous caffeine (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0017705
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_001921
Role
alias
Source
TCMBank
Preferred
No
Name
Bayer Select Headache Pain
Role
alias
Source
TCMBank
Preferred
No
Name
Bio1_000473
Role
alias
Source
TCMBank
Preferred
No
Name
Bio1_000962
Role
alias
Source
TCMBank
Preferred
No
Name
Bio1_001451
Role
alias
Source
TCMBank
Preferred
No
Name
C07481
Role
alias
Source
TCMBank
Preferred
No
Name
C0750_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
C1778_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
C6035_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
C7731_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
C8960_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 1314
Role
alias
Source
TCMBank
Preferred
No
Name
CFF
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:27732
Role
alias
Source
TCMBank
Preferred
No
Name
Cafamil
Role
alias
Source
TCMBank
Preferred
No
Name
Cafecon
Role
alias
Source
TCMBank
Preferred
No
Name
Cafeina
Role
alias
Source
TCMBank
Preferred
No
Name
Cafeina
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cafeina
Role
alias
Source
HERB_v2
Preferred
No
Name
Caffedrine
Role
alias
Source
TCMBank
Preferred
No
Name
Caffein
Role
alias
Source
TCMBank
Preferred
No
Name
Caffeina [Italian]
Role
alias
Source
TCMBank
Preferred
No
Name
Caffeine
Role
alias
Source
TCMBank
Preferred
No
Name
Caffeine (USP)
Role
alias
Source
TCMBank
Preferred
No
Name
Caffeine (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Caffeine [BAN:JAN]
Role
alias
Source
TCMBank
Preferred
No
Name
Caffeine solution
Role
alias
Source
TCMBank
Preferred
No
Name
Caffeine, anhydrous
Role
alias
Source
TCMBank
Preferred
No
Name
Caffeine, synthetic
Role
alias
Source
TCMBank
Preferred
No
Name
Caffine
Role
alias
Source
TCMBank
Preferred
No
Name
Cafipel
Role
alias
Source
TCMBank
Preferred
No
Name
Coffein
Role
alias
Source
TCMBank
Preferred
No
Name
Coffein [German]
Role
alias
Source
TCMBank
Preferred
No
Name
Coffeine
Role
alias
Source
TCMBank
Preferred
No
Name
Coffeinum
Role
alias
Source
TCMBank
Preferred
No
Name
D00528
Role
alias
Source
TCMBank
Preferred
No
Name
DHCplus
Role
alias
Source
TCMBank
Preferred
No
Name
Dexitac
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_000730
Role
alias
Source
TCMBank
Preferred
No
Name
Durvitan
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-362-1
Role
alias
Source
TCMBank
Preferred
No
Name
EU-0100228
Role
alias
Source
TCMBank
Preferred
No
Name
Eldiatric C
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2224
Role
alias
Source
TCMBank
Preferred
No
Name
Guaranine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Guaranine
Role
alias
Source
TCMBank
Preferred
No
Name
Guaranine
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 36
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_000730
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000730
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001781
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004349
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006917
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001141
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002325
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001781
Role
alias
Source
TCMBank
Preferred
No
Name
Kofein [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
Koffein
Role
alias
Source
itcmdb_public
Preferred
No
Name
Koffein
Role
alias
Source
TCMBank
Preferred
No
Name
Koffein
Role
alias
Source
HERB_v2
Preferred
No
Name
Koffein [German]
Role
alias
Source
TCMBank
Preferred
No
Name
LS-187843
Role
alias
Source
TCMBank
Preferred
No
Name
LS-237
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac-C-0750
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_000228
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001350
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001056714
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001066409
Role
alias
Source
TCMBank
Preferred
No
Name
Mateina
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mateina
Role
alias
Source
HERB_v2
Preferred
No
Name
Mateina
Role
alias
Source
TCMBank
Preferred
No
Name
Methyltheobromide
Role
alias
Source
TCMBank
Preferred
No
Name
Methyltheobromine
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyltheobromine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyltheobromine
Role
alias
Source
TCMBank
Preferred
No
Name
Methylxanthine theophylline
Role
alias
Source
TCMBank
Preferred
No
Name
Mettler Toledo Calibration substance ME 18872, Caffeine
Role
alias
Source
TCMBank
Preferred
No
Name
Miudol
Role
alias
Source
TCMBank
Preferred
No
Name
MolMap_000054
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015208-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015208-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090699-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090699-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090699-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090699-07
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090699-08
Role
alias
Source
TCMBank
Preferred
No
Name
NCI-C02733
Role
alias
Source
TCMBank
Preferred
No
Name
NCIOpen2_008255
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000730
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 5036
Role
alias
Source
TCMBank
Preferred
No
Name
Nix Nap
Role
alias
Source
TCMBank
Preferred
No
Name
No-Doz
Role
alias
Source
TCMBank
Preferred
No
Name
Nodaca
Role
alias
Source
TCMBank
Preferred
No
Name
Organex
Role
alias
Source
TCMBank
Preferred
No
Name
PDSP1_001016
Role
alias
Source
TCMBank
Preferred
No
Name
PDSP1_001235
Role
alias
Source
TCMBank
Preferred
No
Name
PDSP2_001000
Role
alias
Source
TCMBank
Preferred
No
Name
PDSP2_001219
Role
alias
Source
TCMBank
Preferred
No
Name
Phensal
Role
alias
Source
TCMBank
Preferred
No
Name
Probes1_000150
Role
alias
Source
TCMBank
Preferred
No
Name
Probes2_000128
Role
alias
Source
TCMBank
Preferred
No
Name
Quick-Pep
Role
alias
Source
TCMBank
Preferred
No
Name
Refresh'n
Role
alias
Source
TCMBank
Preferred
No
Name
SBB006474
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0064595.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0064595.P002
Role
alias
Source
TCMBank
Preferred
No
Name
SK 65 Compound
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000326667
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001222
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1500155
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001261
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000321
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001782
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000423
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001301
Role
alias
Source
TCMBank
Preferred
No
Name
Stim
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00310
Role
alias
Source
TCMBank
Preferred
No
Name
Thein
Role
alias
Source
HERB_v2
Preferred
No
Name
Thein
Role
alias
Source
TCMBank
Preferred
No
Name
Thein
Role
alias
Source
itcmdb_public
Preferred
No
Name
Theine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Theine
Role
alias
Source
HERB_v2
Preferred
No
Name
Theine
Role
alias
Source
TCMBank
Preferred
No
Name
Theobromine Me
Role
alias
Source
TCMBank
Preferred
No
Name
Theobromine, 1-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Theophylline Me
Role
alias
Source
TCMBank
Preferred
No
Name
Theophylline, 7-methyl
Role
alias
Source
TCMBank
Preferred
No
Name
Tirend
Role
alias
Source
TCMBank
Preferred
No
Name
Tri-Aqua
Role
alias
Source
TCMBank
Preferred
No
Name
Vivarin
Role
alias
Source
TCMBank
Preferred
No
Name
W222402_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: T56 BN DN FNVNVJ B1 F1 H1
Role
alias
Source
TCMBank
Preferred
No
Name
Xanthine, 1,3,7-trimethyl
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00001084
Role
alias
Source
TCMBank
Preferred
No
Name
c1094
Role
alias
Source
TCMBank
Preferred
No
Name
cafeine
Role
alias
Source
TCMBank
Preferred
No
Name
caffenium
Role
alias
Source
TCMBank
Preferred
No
Name
component of Cafergot
Role
alias
Source
TCMBank
Preferred
No
Name
component of P-A-C Compound
Role
alias
Source
TCMBank
Preferred
No
Name
nchembio774-comp2
Role
alias
Source
TCMBank
Preferred
No
Name
teina
Role
alias
Source
TCMBank
Preferred
No
Name
小果咖啡;梧桐子;苏丹可乐果;黑子立国际蔘;枸骨树皮;高咖啡;大果咖啡;茶叶;茶树根;巴西香无患子;巴拉圭茶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO GUO KA FEI;WU TONG ZI;SU DAN KE LE GUO;HEI ZI LI GUO JI SHENG;GOU GU SHU PI;GAO KA FEI;DA GUO KA FEI;CHA YE;Tea Root;BA XI XIANG WU HUAN ZI;BA LA GUI CHA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Arabian Coffeetree;Phoenix Tree Seed;Acuminate CoIanut';Black-purple Scurrula*;Chinese Holly Bark;High Coffee*;Liberian Coffee ;Common Tea;Tea Root;Guarana ;Paraguay Tea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3,7-Trimethyl-2,6-dioxopurine1,3,7-Trimethylxanthine1,3,7-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione1,3,7-trimethylpurine-2,6-dione1-methyltheobromine1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-27602_FLUKA3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion (coffein)3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione3,7-dihydro-1,3,7-trimethyl-1H-purine3,7-dihydro-1,3,7-trimethyl-1H-purine (9CI)5-26-13-00558 (Beilstein Handbook Reference)5-26-13-00558 (Beilstein)58-08-27-methyltheophylline71701-02-575035_FLUKA95789-13-2ACon1_000085AI3-20154AIDS001649Alert-PepAnhydrous caffeineAnhydrous caffeine (JP15)Anhydrous caffeine (TN)BRN 0017705BSPBio_001921Bayer Select Headache PainBio1_000473Bio1_000962Bio1_001451C07481C0750_SIALC1778_SIALC6035_SIGMAC7731_SIALC8960_SIALCCRIS 1314CFFCHEBI:27732CafamilCafeconCafeinaCaffedrineCaffeinCaffeina [Italian]Caffeine (USP)Caffeine (natural)Caffeine [BAN:JAN]Caffeine solutionCaffeine, anhydrousCaffeine, syntheticCaffineCafipelCoffeinCoffein [German]CoffeineCoffeinumD00528DHCplusDexitacDivK1c_000730DurvitanEINECS 200-362-1EU-0100228Eldiatric CFEMA No. 2224GuaranineHSDB 36IDI1_000730InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3HKBio1_000730KBio2_001781KBio2_004349KBio2_006917KBio3_001141KBioGR_002325KBioSS_001781Kofein [Czech]KoffeinKoffein [German]LS-187843LS-237Lopac-C-0750Lopac0_000228MEGxp0_001350MLS001056714MLS001066409MateinaMethyltheobromideMethyltheobromineMethylxanthine theophyllineMettler Toledo Calibration substance ME 18872, CaffeineMiudolMolMap_000054NCGC00015208-01NCGC00015208-02NCGC00090699-01NCGC00090699-03NCGC00090699-04NCGC00090699-07NCGC00090699-08NCI-C02733NCIOpen2_008255NINDS_000730NSC 5036Nix NapNo-DozNodacaOrganexPDSP1_001016PDSP1_001235PDSP2_001000PDSP2_001219PhensalProbes1_000150Probes2_000128Quick-PepRefresh'nSBB006474SDCCGMLS-0064595.P001SDCCGMLS-0064595.P002SK 65 CompoundSMR000326667SPBio_001222SPECTRUM1500155Spectrum2_001261Spectrum3_000321Spectrum4_001782Spectrum5_000423Spectrum_001301StimTNP00310TheinTheineTheobromine MeTheobromine, 1-methyl-Theophylline MeTheophylline, 7-methylTirendTri-AquaVivarinW222402_ALDRICHWLN: T56 BN DN FNVNVJ B1 F1 H1Xanthine, 1,3,7-trimethylZINC00001084c1094cafeinecaffeniumcomponent of Cafergotcomponent of P-A-C Compoundnchembio774-comp2teina小果咖啡;梧桐子;苏丹可乐果;黑子立国际蔘;枸骨树皮;高咖啡;大果咖啡;茶叶;茶树根;巴西香无患子;巴拉圭茶XIAO GUO KA FEI;WU TONG ZI;SU DAN KE LE GUO;HEI ZI LI GUO JI SHENG;GOU GU SHU PI;GAO KA FEI;DA GUO KA FEI;CHA YE;Tea Root;BA XI XIANG WU HUAN ZI;BA LA GUI CHAArabian Coffeetree;Phoenix Tree Seed;Acuminate CoIanut';Black-purple Scurrula*;Chinese Holly Bark;High Coffee*;Liberian Coffee ;Common Tea;Tea Root;Guarana ;Paraguay Tea
Cross References
Trusted external identifiers retained for this final record.
Cas
58-08-271701-02-5
Hit
C1205
Herb
HBIN019307
Npass
NPC256849
Tcmid
2892
Tcmsp
MOL003973
Sym Map
SMIT00544
Tcm Id
139541395514349147211478715079150801725619021190226025
Pub Chem
2519
Tcmbank
TCMBANKIN033678TCMBANKIN055301
Etcm Ingredient
caffeine
Itcmdb Generated
ITX-INGREDIENT-AE2596904FFCITX-INGREDIENT-6D5D137314BE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.23592
Jx
2.47698
Jy
2.69393
Bic
0.7551
Cic
0.57142
Phi
1.60225
Sic
0.84991
Log D
-0.1
Sc 0
14
Sc 1
15
Sc 2
23
Type
Other ingredients
Alog P
-0.1
Chi 0
10.4557
Chi 1
6.53658
Chi 2
6.2323
In Ch I
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
Mol Wt
194.194
Pmi X
69.6008
Cas Id
71701-02-5
Energy
31.51
Sc 3 C
7
Sc 3 P
33
Smiles
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Zagreb
76
Chi 3 C
1.25269
Chi 3 P
5.87729
Chi V 0
8.1827
Chi V 1
4.10792
Chi V 2
3.23344
Kappa 1
10.5155
Kappa 2
3.53875
Kappa 3
1.45454
Mol Log P
-1.0293
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
49.333
Chi 3 Ch
0
Dipole X
-0.10359
Dipole Y
0.15852
Dipole Z
-0.00016
Iac Mean
1.78415
In Ch Ikey
RYYVLZVUVIJVGH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
89.45889.4581679889.458168
Suppress
0
Tcm Name
小果咖啡;梧桐子;苏丹可乐果;黑子立国际蔘;枸骨树皮;高咖啡;大果咖啡;茶叶;茶树根;巴西香无患子;巴拉圭茶
Admet Bbb
-0.939
Chi V 3 C
0.54507
Chi V 3 P
2.31651
Es Sum D O
23.07
Es Sum T N
0
E Adj Equ
164.414
E Adj Mag
254.084
Hba Count
3
Hbd Count
0
Iac Total
42.8198
Jurs Rasa
0.66324
Jurs Rncg
0.18653
Jurs Rncs
5.99589
Jurs Rpcg
0.32663
Jurs Rpcs
3.15562
Jurs Rpsa
0.33675
Jurs Sasa
334.661
Jurs Tasa
221.963
Jurs Tpsa
112.698
Num Atoms
14
Num Bonds
15
Num Rings
2
Shadow Xy
54.6016
Shadow Xz
25.3925
Shadow Yz
23.1046
Shadow Nu
2.73266
Tcm Name2
XIAO GUO KA FEI;WU TONG ZI;SU DAN KE LE GUO;HEI ZI LI GUO JI SHENG;GOU GU SHU PI;GAO KA FEI;DA GUO KA FEI;CHA YE;Tea Root;BA XI XIANG WU HUAN ZI;BA LA GUI CHA
V Adj Equ
121.02
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/1069.mol2
Reference
1, 4, 6, 660
Chi V 3 Ch
0
Dipole Mag
0.18936
Es Sum Aa N
7.908
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.73523
Kappa 2 Am
2.56794
Kappa 3 Am
0.97148
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
1.269
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.495
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.828
Es Sum S Ch3
4.443
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.306
Jurs Dpsa 1
31.4927
Jurs Dpsa 3
35.5733
Jurs Fnsa 1
0.45294
Jurs Fnsa 2
-0.65518
Jurs Fnsa 3
-0.0715
Jurs Fpsa 1
0.54705
Jurs Fpsa 2
0.52773
Jurs Fpsa 3
0.0348
Jurs Pnsa 1
151.584
Jurs Pnsa 2
-219.261
Jurs Pnsa 3
-23.9255
Jurs Ppsa 1
183.077
Jurs Ppsa 3
11.6479
Jurs Wnsa 1
50.7293
Jurs Wnsa 2
-73.378
Jurs Wnsa 3
-8.00693
Jurs Wpsa 1
61.2687
Jurs Wpsa 3
3.89808
Num Pi Bonds
0
Tcm Name En
Arabian Coffeetree;Phoenix Tree Seed;Acuminate CoIanut';Black-purple Scurrula*;Chinese Holly Bark;High Coffee*;Liberian Coffee ;Common Tea;Tea Root;Guarana ;Paraguay Tea
Admet Psa 2 D
57.915
Es Count Aa N
2
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
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
6
Num H Donors
0
Admet Alog P98
0.424
Admet Ext Ppb
-20.7877
Drug Likeness
0.538
Es Count Aa Ch
1
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
2
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
2
Es Sum Sssss P
0
Num Hacceptors
6
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
10
Organic Count
14
Rad Of Gyration
2.03044
Shadow Xyfrac
0.68827
Shadow Xzfrac
0.80378
Shadow Yzfrac
0.79586
Strain Energy
11.71
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
194.08
Molecular Sasa
350.848
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.29129
Shadow Ylength
8.53823
Shadow Zlength
3.40008
Admet Bbb Level
3
Isomeric Smiles
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Molecular Savol
310.149
Molecule Weight
194.22
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-10.6983
Admet Solubility
-1.859
Canonical Smiles
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Herb Alias Names
58-08-2Guaranine1,3,7-TrimethylxanthineMethyltheobromineTheineTheinCafeinaKoffeinMateina
Minimized Energy
19.8
Molecular Weight
194.080
Molecular Volume
148.86
Molecular Weight
194.19
Molecule Formula
C8H10N4O2
Num Macro Chains
0
Molecular Formula
C8H10N4O2
Molecular Formula
C8H10N4O2
Molecular Formula
C8H10N4O2
Num Rotatable Bonds
0
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
89.0313
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-0.636
Admet Ext Hepatotoxic
-14.39
Admet Unknown Alog P98
0
Molecular Surface Area
218.59
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
58.44
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.253
Admet Ext Ppb Applicability#Md
10.3669
Fda Maximum Daily Dose (Fdamdd)
0.013
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.2302
Admet Ext Ppb Applicability#Mdpvalue
0.790594
Molecular Fractional Polar Surface Area
0.267
Admet Ext Hepatotoxic Applicability#Md
8.32001
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.781215
Quantitative Estimate Of Drug Likeness（Qed）
0.538