Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Meta-analysis: 12Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9663
- Core Entity Id
- 13908
- Source Entity Count
- 1
- Preferred Name
- Ado
- Name En
- Pubchem Id
- 191
- Smiles Canonical
- C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N
- Molecular Formula
- C10H13N5O4
- Molecular Weight
- 267.2450
- Inchikey
- OIRDTQYFTABQOQ-DEGSGYPDSA-N
- Inchi
- InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10+/m0/s1
- Isomeric Smiles
- C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@H]([C@H]([C@@H](O3)CO)O)O)N
- Cas Id
- 58-61-7
- Ob Score
- 15.9820
- Mol Logp
- -1.9800
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4910
- Polar Surface Area
- 139.5400
- Molecular Volume
- 191.7300
- Alogp
- -1.8810
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ara-Furan-A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
L-Adenosine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
ADO
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Adenosine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Adenosine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Adenosine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Adenosine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ado
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ado
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ado
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ara-Furan-A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ara-Furan-A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ara-furan-a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ara-furan-a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
L-Adenosine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
L-Adenosine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
L-adenosine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
L-adenosine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
人参; 平贝母; 马鞭草; 枸骨树皮; 掌叶半夏; 长春花; 干地黄; 安徽贝母; 大青叶; 湖北山麦冬; 浙贝母; 韭菜; 甘肃贝母; 板蓝根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
前胡;太子蔘;党蔘;胖大海;韮子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
北沙蔘; 天麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
韮子; 山慈菇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cremastra appendiculata
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Gastrodia elata
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Peucedanum praeruptorum;Codonopsis tangshen;Allium tuberosum Rottl
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
REN SHEN; PING BEI MU; MA BIAN CAO; GOU GU SHU PI; ZHANG YE BAN XIA; CHANG CHUN HUA; GAN DI HUANG; AN HUI BEI MU; DA QING YE; HU BEI SHAN MAI DONG; ZHE BEI MU; JIU CAI; GAN SU BEI MU; BAN LAN GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Allium tuberosum Rottl; Asarum sagittarioides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Ginseng; Ussuri Fritil lary; European Verbena; Chinese HoIIy Bark; Pedate Pinellia; Madagascar Periwinkle;Adhesive Rehmannia Dried Root; Anhui FritiIIary; Indigo-coloured Woad Leaf; Hubei Liriope; Thunberg Fritillary; Tuber Onion; Przewalsk Fritil lary; Indigowoad Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Glehnia littoralis; Gastrodia elata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
QIAN HU;Pseudostellaria heterophylla;Codonopsis pilosula;Seed of Boat-fruited Sterculia;Allium tuberosum Rottl
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3R,4R,5S)-2-(6-amino-9-purinyl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-methylol-tetrahydrofuran-3,4-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5R)-2-(6-amino-9-purinyl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-methylol-tetrahydrofuran-3,4-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4R,5S)-2-(6-Amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S,4R,5S)-2-(6-Amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S,4R,5S)-2-(6-amino-9-purinyl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-methylol-tetrahydrofuran-3,4-diol
Role
alias
Source
TCMBank
Preferred
No
Name
2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydro-3,4-furandiol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydro-3,4-furandiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
30143-02-3
Role
alias
Source
TCMBank
Preferred
No
Name
3080-29-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
3080-29-3
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Aminopyrazolo[3,4-d]pyrimidine ribonucleoside
Role
alias
Source
TCMBank
Preferred
No
Name
46946-45-6
Role
alias
Source
TCMBank
Preferred
No
Name
46969-16-8
Role
alias
Source
TCMBank
Preferred
No
Name
58-61-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
58-61-7
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Amino-9-.beta.-ribofuranosyl-9H-purine
Role
alias
Source
TCMBank
Preferred
No
Name
6-Amino-9-beta-D-ribofuranosyl-9H-purine
Role
alias
Source
TCMBank
Preferred
No
Name
9-(b-L-Ribofuranosyl)adenine
Role
alias
Source
HERB_v2
Preferred
No
Name
9-(b-L-Ribofuranosyl)adenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-.alpha.-L-Arabinofuranosyladenine
Role
alias
Source
TCMBank
Preferred
No
Name
9-.alpha.-L-Arabinofuranosyladenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-.alpha.-L-Arabinofuranosyladenine
Role
alias
Source
HERB_v2
Preferred
No
Name
9-beta-D-Ribofuranosidoadenine
Role
alias
Source
TCMBank
Preferred
No
Name
9-beta-D-Ribofuranosyl-9H-purin-6-amine
Role
alias
Source
TCMBank
Preferred
No
Name
9-beta-L-Ribofuranosyladenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-beta-L-Ribofuranosyladenine
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Purin-6-amine, 9-beta-L-ribofuranosyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Purin-6-amine, 9-beta-L-ribofuranosyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Purin-6-amine, 9beta-D-ribofuranosyl-
Role
alias
Source
TCMBank
Preferred
No
Name
9beta-D-Ribofuranosyladenine
Role
alias
Source
TCMBank
Preferred
No
Name
A4036_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
A9251_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
AC-5504
Role
alias
Source
TCMBank
Preferred
No
Name
ADN
Role
alias
Source
TCMBank
Preferred
No
Name
AE-848/01031004
Role
alias
Source
itcmdb_public
Preferred
No
Name
AE-848/01031004
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-52413
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-001224
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-003489
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS047770
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015960342
Role
alias
Source
TCMBank
Preferred
No
Name
Ade-Rib
Role
alias
Source
TCMBank
Preferred
No
Name
Adenine riboside
Role
alias
Source
HERB_v2
Preferred
No
Name
Adenine riboside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Adenocard
Role
alias
Source
HERB_v2
Preferred
No
Name
Adenocard
Role
alias
Source
TCMBank
Preferred
No
Name
Adenocard
Role
alias
Source
itcmdb_public
Preferred
No
Name
Adenocard (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
Adenoscan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Adenoscan
Role
alias
Source
HERB_v2
Preferred
No
Name
Adenoscan
Role
alias
Source
TCMBank
Preferred
No
Name
Adenoscan (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
Adenosin
Role
alias
Source
HERB_v2
Preferred
No
Name
Adenosin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Adenosin [German]
Role
alias
Source
TCMBank
Preferred
No
Name
Adenosine (JAN/USP)
Role
alias
Source
TCMBank
Preferred
No
Name
Adenosine [USAN:BAN]
Role
alias
Source
TCMBank
Preferred
No
Name
Adenosine, homopolymer
Role
alias
Source
TCMBank
Preferred
No
Name
BC200893
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_001796
Role
alias
Source
TCMBank
Preferred
No
Name
Beta-L-adenosine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Beta-L-adenosine
Role
alias
Source
HERB_v2
Preferred
No
Name
Bio1_000437
Role
alias
Source
TCMBank
Preferred
No
Name
Bio1_000926
Role
alias
Source
TCMBank
Preferred
No
Name
Bio1_001415
Role
alias
Source
TCMBank
Preferred
No
Name
Boniton
Role
alias
Source
HERB_v2
Preferred
No
Name
Boniton
Role
alias
Source
itcmdb_public
Preferred
No
Name
C00212
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 2557
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16335
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 010B
Role
alias
Source
TCMBank
Preferred
No
Name
D00045
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-389-9
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001296
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD01075784
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD01075784
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000069638
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016656-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00016656-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00023673-05
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 627048
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 7652
Role
alias
Source
TCMBank
Preferred
No
Name
Nucleocardyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Nucleocardyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oprea1_180751
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oprea1_180751
Role
alias
Source
HERB_v2
Preferred
No
Name
Oprea1_180751
Role
alias
Source
TCMBank
Preferred
No
Name
Polyadenosine
Role
alias
Source
TCMBank
Preferred
No
Name
Polyriboadenosine
Role
alias
Source
TCMBank
Preferred
No
Name
Q27094466
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27094466
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL170902
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL20399009
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL20399009
Role
alias
Source
itcmdb_public
Preferred
No
Name
SDCCGMLS-0003108.P003
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000058216
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001194
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1500107
Role
alias
Source
TCMBank
Preferred
No
Name
SR 96225
Role
alias
Source
TCMBank
Preferred
No
Name
ST009496
Role
alias
Source
TCMBank
Preferred
No
Name
Sandesin
Role
alias
Source
HERB_v2
Preferred
No
Name
Sandesin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum2_001257
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000288
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC02169830
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC03978047
Role
alias
Source
TCMBank
Preferred
No
Name
adeninenucleoside
Role
alias
Source
TCMBank
Preferred
No
Name
adenosine
Role
alias
Source
itcmdb_public
Preferred
No
Name
adenosine
Role
alias
Source
HERB_v2
Preferred
No
Name
adenosine
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Adenosine
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Adenosine
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Adenosine
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Adenosine
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1-deoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Ribofuranoside, adenine-9
Role
alias
Source
TCMBank
Preferred
No
Name
nchembio.2007.56-comp13
Role
alias
Source
TCMBank
Preferred
No
Name
nchembio706-5
Role
alias
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62); 12.平肝息风药(15-15)
Role
level1_name
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62); 2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal; heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal; liver-pacifying and wind-extinguishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清化热痰药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23); 3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
4.补阴药(17-17); 2.息风止痉药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
clearing and heat-phlegm resolving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal; heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
yin-tonifying medicinal; extinguish wind to arrest convulsions
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Ara-Furan-AL-AdenosineAdenosine人参; 平贝母; 马鞭草; 枸骨树皮; 掌叶半夏; 长春花; 干地黄; 安徽贝母; 大青叶; 湖北山麦冬; 浙贝母; 韭菜; 甘肃贝母; 板蓝根前胡;太子蔘;党蔘;胖大海;韮子北沙蔘; 天麻韮子; 山慈菇Cremastra appendiculataGastrodia elataPeucedanum praeruptorum;Codonopsis tangshen;Allium tuberosum RottlREN SHEN; PING BEI MU; MA BIAN CAO; GOU GU SHU PI; ZHANG YE BAN XIA; CHANG CHUN HUA; GAN DI HUANG; AN HUI BEI MU; DA QING YE; HU BEI SHAN MAI DONG; ZHE BEI MU; JIU CAI; GAN SU BEI MU; BAN LAN GENAllium tuberosum Rottl; Asarum sagittarioidesGinseng; Ussuri Fritil lary; European Verbena; Chinese HoIIy Bark; Pedate Pinellia; Madagascar Periwinkle;Adhesive Rehmannia Dried Root; Anhui FritiIIary; Indigo-coloured Woad Leaf; Hubei Liriope; Thunberg Fritillary; Tuber Onion; Przewalsk Fritil lary; Indigowoad RootGlehnia littoralis; Gastrodia elataQIAN HU;Pseudostellaria heterophylla;Codonopsis pilosula;Seed of Boat-fruited Sterculia;Allium tuberosum Rottl(2R,3R,4R,5S)-2-(6-amino-9-purinyl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-methylol-tetrahydrofuran-3,4-diol(2R,3R,4S,5R)-2-(6-amino-9-purinyl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-methylol-tetrahydrofuran-3,4-diol(2S,3S,4R,5S)-2-(6-Amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol(2S,3S,4R,5S)-2-(6-amino-9-purinyl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol(2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol(2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol(2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-methylol-tetrahydrofuran-3,4-diol2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydro-3,4-furandiol30143-02-33080-29-34-Aminopyrazolo[3,4-d]pyrimidine ribonucleoside46946-45-646969-16-858-61-76-Amino-9-.beta.-ribofuranosyl-9H-purine6-Amino-9-beta-D-ribofuranosyl-9H-purine9-(b-L-Ribofuranosyl)adenine9-.alpha.-L-Arabinofuranosyladenine9-beta-D-Ribofuranosidoadenine9-beta-D-Ribofuranosyl-9H-purin-6-amine9-beta-L-Ribofuranosyladenine9H-Purin-6-amine, 9-beta-L-ribofuranosyl-9H-Purin-6-amine, 9beta-D-ribofuranosyl-9beta-D-RibofuranosyladenineA4036_SIGMAA9251_SIGMAAC-5504ADNAE-848/01031004AI3-52413AIDS-001224AIDS-003489AIDS047770AKOS015960342Ade-RibAdenine ribosideAdenocardAdenocard (TN)AdenoscanAdenoscan (TN)AdenosinAdenosin [German]Adenosine (JAN/USP)Adenosine [USAN:BAN]Adenosine, homopolymerBC200893BSPBio_001796Beta-L-adenosineBio1_000437Bio1_000926Bio1_001415BonitonC00212CCRIS 2557CHEBI:16335Caswell No. 010BD00045EINECS 200-389-9KBio3_001296MFCD01075784MLS000069638NCGC00016656-01NCGC00023673-05NSC 627048NSC 7652NucleocardylOprea1_180751PolyadenosinePolyriboadenosineQ27094466SCHEMBL170902SCHEMBL20399009SDCCGMLS-0003108.P003SMR000058216SPBio_001194SPECTRUM1500107SR 96225ST009496SandesinSpectrum2_001257Spectrum3_000288ZINC02169830ZINC03978047adeninenucleosidebeta-Adenosinebeta-D-Adenosinebeta-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1-deoxy-beta-D-Ribofuranoside, adenine-9nchembio.2007.56-comp13nchembio706-513.补虚药(60-62); 12.平肝息风药(15-15)13.补虚药(60-62); 2.清热药(64-64)9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinaltonifying and replenishing medicinal; heat-clearing medicinaltonifying and replenishing medicinal; liver-pacifying and wind-extinguishing medicinal2.清化热痰药(15-15)2.补阳药(22-23); 3.清热解毒药(30-30)4.补阴药(17-17); 2.息风止痉药(8-8)clearing and heat-phlegm resolving medicinalyang-tonifying medicinal; heat-clearing and detoxicating medicinalyin-tonifying medicinal; extinguish wind to arrest convulsions
Cross References
Trusted external identifiers retained for this final record.
Cas
30143-02-358-61-7
Herb
HBIN014685HBIN014693HBIN014727HBIN016577HBIN032548
Npass
NPC156461NPC2499
Tcmid
26070618
Tcmsp
MOL001787MOL002323MOL004620MOL006946MOL011099
Sym Map
SMIT00666SMIT04148SMIT04586SMIT06509SMIT14178
Tcm Id
2097999049905
Pub Chem
19144837444837845354859460532609617000182
Tcmbank
TCMBANKIN021390TCMBANKIN025072TCMBANKIN036977TCMBANKIN052388TCMBANKIN052604TCMBANKIN054997TCMBANKIN057822TCMBANKIN058450
Itcmdb Generated
ITX-INGREDIENT-1552F23A0689ITX-INGREDIENT-767FC0A7AE95ITX-INGREDIENT-A7957496A559ITX-INGREDIENT-AD51E96F7C40ITX-INGREDIENT-F949A92F22A5ITX-INGREDIENT-FCAF187A4B9E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72161
Jx
1.91431
Jy
2.07232
Bic
0.79175
Cic
0.52631
Phi
2.82332
Sic
0.8761
Log D
-1.881
Sc 0
19
Sc 1
21
Sc 2
31
Type
Blood ingredients,Other ingredients,Metabolic ingredients,QC ingredientsOther ingredients
Alog P
-1.881
Chi 0
13.5685
Chi 1
9.13022
Chi 2
8.26321
In Ch I
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10+/m0/s1InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m0/s1InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
Mol Wt
267.245
Pmi X
73.460473.461573.569988.012388.5637
Cas Id
58-61-7
Energy
76.8377.3577.5478.3479.26
Sc 3 C
8
Sc 3 P
45
Smiles
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)NO([H])C([H])([H])[C@@]1([H])O[C@@]([H])(n2c(nc([H])nc3N([H])[H])c3nc2[H])[C@]([H])(O[H])[C@]1([H])O[H][C@@]1([H])(C([H])([H])O[H])O[C@@]([H])(n2c([H])nc(c(N([H])[H])nc([H])n3)c23)[C@]([H])(O[H])[C@]1([H])O[H]c1([H])nc(N([H])[H])c(nc([H])n2[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]3([H])O[H])c2n1c1([H])nc(n([C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])c([H])n3)c3c(N([H])[H])n1n1c(N([H])[H])c(nc([H])n2[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]3([H])O[H])c2nc1[H]
Zagreb
104
37 Flag
37
Chi 3 C
1.3316
Chi 3 P
7.758537.75854
Chi V 0
9.7873
Chi V 1
5.68637
Chi V 2
4.31181
C Count
10
Kappa 1
13.9592
Kappa 2
5.41311
Kappa 3
2.27555
Mol Log P
-1.979999999999999
N Count
5
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
63.1
Chi 3 Ch
0
Dipole X
-1.04956-4.108621.52853.866544.98178
Dipole Y
-3.51888-5.271631.589044.22815.52697
Dipole Z
-1.15119-1.15308-1.200711.200051.21932
Iac Mean
1.84579
In Ch Ikey
OIRDTQYFTABQOQ-DEGSGYPDSA-NOIRDTQYFTABQOQ-FCIPNVEPSA-NOIRDTQYFTABQOQ-KQYNXXCUSA-N
Is Chiral
0
Ob Score
15.98215.9823265515.982327;19.85317618.06175718.0617572118.06219.85319.8531763420.38684420.3868440120.387
Suppress
0
Tcm Name
人参; 平贝母; 马鞭草; 枸骨树皮; 掌叶半夏; 长春花; 干地黄; 安徽贝母; 大青叶; 湖北山麦冬; 浙贝母; 韭菜; 甘肃贝母; 板蓝根前胡;太子蔘;党蔘;胖大海;韮子北沙蔘; 天麻浙贝母韮子; 山慈菇
Chi V 3 C
0.5742
Chi V 3 P
3.17838
Es Sum D O
0
Es Sum T N
0
E Adj Equ
258.329
E Adj Mag
369.16
Hba Count
4
Hbd Count
4
Iac Total
59.0654
Jurs Rasa
0.405840.406520.43390.434560.43533
Jurs Rncg
0.14725
Jurs Rncs
6.374366.40592
Jurs Rpcg
0.12633
Jurs Rpcs
1.220561.281591.31211.34261
Jurs Rpsa
0.564660.565430.566090.593470.59415
Jurs Sasa
404.747406.07407.136411.448412.081
Jurs Tasa
167.241167.264176.2176.464176.66
Jurs Tpsa
228.547229.605230.476244.184244.841
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
67.717267.74167.783767.784668.0424
Shadow Xz
41.929842.356443.46543.522843.5318
Shadow Yz
24.538224.63124.635826.633126.7498
Shadow Nu
2.778862.787442.918082.940842.94146
Tcm Name2
Cremastra appendiculataFritillaria ussuriensisGastrodia elataPeucedanum praeruptorum;Codonopsis tangshen;Allium tuberosum RottlREN SHEN; PING BEI MU; MA BIAN CAO; GOU GU SHU PI; ZHANG YE BAN XIA; CHANG CHUN HUA; GAN DI HUANG; AN HUI BEI MU; DA QING YE; HU BEI SHAN MAI DONG; ZHE BEI MU; JIU CAI; GAN SU BEI MU; BAN LAN GEN
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/韮子/structure/adenosine.mol2; /TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/山慈菇/Cremastra appendiculata/Structure/adenosine.mol2/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/北沙蔘/Structure/3D/adenosine.mol2; /TCM_database/12.平肝息风药(15-15)/2.息风止痉药(8-8)/天麻/Gastrodia elata/structure/3D/Adenosin.mol2/TCM_database/2003_3d_all/182.mol2/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/前胡/Peucedanum praeruptorum/Structure/adenosine.mol2/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/浙贝母/Fritillaria ussuriensis/structrue/adenosine.mol2
Reference
2, 569, 660, 900
Chi V 3 Ch
0
Dipole Mag
5.364025.365165.511655.849226.00689
Es Sum Aa N
15.891
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
28.607
Es Sum Ss O
5.288
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.2354
Kappa 2 Am
4.38423
Kappa 3 Am
1.74761
Num Hdonors
4
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
2.361
Es Sum Aa Nh
0
Es Sum Aaa C
0.419
Es Sum Aas C
0.155
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
5.623
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-54.5344-54.8908-56.4402-79.1079-80.2243
Jurs Dpsa 3
93.63994.092994.416497.32897.4817
Jurs Fnsa 1
0.567360.567580.569310.596130.59734
Jurs Fnsa 2
-1.5163-1.51689-1.5215-1.59318-1.5964
Jurs Fnsa 3
-0.18607-0.18641-0.18675-0.19378-0.19405
Jurs Fpsa 1
0.402650.403860.430680.432410.43263
Jurs Fpsa 2
0.47750.478930.510730.512780.51304
Jurs Fpsa 3
0.042510.042770.045160.045280.0453
Jurs Pnsa 1
229.641230.48231.788245.278246.153
Jurs Pnsa 2
-613.717-615.961-619.456-655.508-657.846
Jurs Pnsa 3
-75.3092-75.6943-76.0301-79.7299-79.9633
Jurs Ppsa 1
165.929166.17175.107175.348175.59
Jurs Ppsa 3
17.518417.598118.329918.386318.3986
Jurs Wnsa 1
100.919101.43592.946693.591194.3694
Jurs Wnsa 2
-248.4-250.123-252.203-269.707-271.086
Jurs Wnsa 3
-30.4812-30.7372-30.9546-32.8047-32.9514
Jurs Wpsa 1
68.370368.37670.873971.301671.3905
Jurs Wpsa 3
7.2197.240727.418967.471117.48574
Num Pi Bonds
0
Tcm Name En
Allium tuberosum Rottl; Asarum sagittarioidesGinseng; Ussuri Fritil lary; European Verbena; Chinese HoIIy Bark; Pedate Pinellia; Madagascar Periwinkle;Adhesive Rehmannia Dried Root; Anhui FritiIIary; Indigo-coloured Woad Leaf; Hubei Liriope; Thunberg Fritillary; Tuber Onion; Przewalsk Fritil lary; Indigowoad Root Glehnia littoralis; Gastrodia elataQIAN HU;Pseudostellaria heterophylla;Codonopsis pilosula;Seed of Boat-fruited Sterculia;Allium tuberosum RottlZHE BEI MU
Level1 Name
13.补虚药(60-62); 12.平肝息风药(15-15)13.补虚药(60-62); 2.清热药(64-64)9.化痰止咳平喘药(34-34)
Level2 Name
2.清化热痰药(15-15)2.补阳药(22-23); 3.清热解毒药(30-30)4.补阴药(17-17); 2.息风止痉药(8-8)
Admet Psa 2 D
137.047
Es Count Aa N
4
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
-0.431
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.584
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
4
Admet Alog P98
-2.021
Admet Ext Ppb
-30.9049
Drug Likeness
0.491
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
1
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
1
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
9
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
15
Organic Count
19
Rad Of Gyration
2.920022.921952.922012.939672.94172
Shadow Xyfrac
0.646340.647450.669890.67298
Shadow Xzfrac
0.690020.691280.69607
Shadow Yzfrac
0.707310.708330.711620.716
Strain Energy
28.6229.4530.1639.0639.65
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
267.097
Molecular Sasa
422.337
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.014613.048613.498613.5616
Shadow Ylength
7.454217.461237.461328.052998.05395
Shadow Zlength
4.610494.611454.625854.669024.69565
Level1 Name En
cough-suppressing and panting-calming medicinaltonifying and replenishing medicinal; heat-clearing medicinaltonifying and replenishing medicinal; liver-pacifying and wind-extinguishing medicinal
Level2 Name En
clearing and heat-phlegm resolving medicinalyang-tonifying medicinal; heat-clearing and detoxicating medicinalyin-tonifying medicinal; extinguish wind to arrest convulsions
Admet Bbb Level
4
Isomeric Smiles
C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@H]([C@H]([C@@H](O3)CO)O)O)NC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O)N
Molecular Savol
372.709
Molecule Weight
255.27267.28
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.91571
Admet Solubility
-0.316
Canonical Smiles
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N
Herb Alias Names
58-61-7AdenocardAdenoscanAdenine ribosidebeta-D-AdenosineNucleocardylAdenosinSandesinBoniton
Minimized Energy
37.7737.8948.7348.8949.1
Molecular Volume
191.73192.42193.79194.82196.19
Molecular Weight
267.24267.24 g/mol267.241
Molecule Formula
C10H13N5O4
Num Macro Chains
0
Molecular Formula
C10H13N5O4
Molecular Formula
C10H13N5O4
Num Rotatable Bonds
2
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
238.621
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-0.386
Admet Ext Hepatotoxic
4.25975
Admet Unknown Alog P98
0
Molecular Surface Area
258.42
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
139.54
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.565
Admet Ext Ppb Applicability#Md
11.7458
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
22.4824
Admet Ext Ppb Applicability#Mdpvalue
0.160402
Molecular Fractional Polar Surface Area
0.539
Admet Ext Hepatotoxic Applicability#Md
9.56168
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.209049