Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 11Herb: 12Ingredient: 1Reference: 1Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34150
- Core Entity Id
- 41155
- Source Entity Count
- 1
- Preferred Name
- Amber acid
- Name En
- Pubchem Id
- 1110
- Smiles Canonical
- O=C(O)CCC(=O)O
- Molecular Formula
- C4H6O4
- Molecular Weight
- 118.0880
- Inchikey
- KDYFGRWQOYBRFD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
- Isomeric Smiles
- C(CC(=O)O)C(=O)O
- Cas Id
- Ob Score
- 29.6200
- Mol Logp
- -0.0642
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5440
- Polar Surface Area
- 74.5900
- Molecular Volume
- 87.4600
- Alogp
- -0.3600
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Amber Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Butanedioic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Succinic Acid(High Dose)
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Amber Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Amber acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Amber acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Butanedioic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Butanedioic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Butanedioic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Succinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Succinic Acid(High Dose)
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Succinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Succinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Succinic acid(high dose)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Succinic acid(high dose)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
amber acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
butanedioic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
succinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
succinic acid(high dose)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
半边莲;醋柳果;苜蓿;明党参;宽叶香蒲;九节茶;毛更细线;天荞麦根;异株荨麻;夜关门;雀梅藤;百部;干地黄;芦荟(库拉索芦荟);雀梅藤;木贼;石柑子;苦蒿;小乔木紫金牛;肉苁蓉;当归;紫萁;人参 ;天麻;蒲黄;白薇;山楂;豨莶草;云南山楂;石柑子;百蕊草;锁阳;枸橼;;
Role
TCM_name
Source
TCMBank
Preferred
No
Name
山慈菇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAN BIAN LIAN;MU XU;MING DANG SHEN;KUAN YE XIANG PU;JIU JIE CHA;MAO GENG XI XIAN;TIAN QIAO MAI GEN;YI ZHU QIAN MA;YE GUAN MEN;QUE MEI TENG;BAI BU;GAN DI HUANG;LU HUI;QUE MEI TENG;MU ZEI;SHI GAN ZI;Occurs in many plants;KU HAO;XIAO QIAO MU ZI JIN NIU;ROU CONG RONG;DANG GUI;ZI QI;REN SHEN;PU HUANG;TIAN MA;Cynanchum atratum;SHAN ZHA;MAO GENG XI XIAN;YUN NAN SHAN ZHA;SHI GAN ZI;BAI RUI CAO;JU YUAN;CU LIU GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cremastra appendiculata
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Asarum sagittarioides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Chinese Lobelia;Alfalfa;Medicinal Changium;BroadIeaf CattaiI PoIIen;Glabrous Sarcandra;Hairstalk St. Paulswort;Golden Buckwheat Root;Dioecious Nettle;Cuneate Lespedeza;Hedge Sageretia ;Tuber Stemona;Adhesive Rehmannia Dried Root;Kulaso Aloe Dried Juice ;Hedge Sageretia;Common Scouring Rush;Chinese Pathos;BIin Conyza;Small-tree Ardisia*;Desertliving Cistanche;Chinese AngeIica;Japanese Osmunda Frond;Ginseng ;Longbract Cattail Pollen;Tall Gastrodia;Tall Gastrodia;Chinese Hawthorn;HairstaI k St. PauIswort;Yunnan Hawthorn;Chinese Pothos;Chinese Bastardtoadflax;Medicinal Citron;Seabuckthorn Fruit ;Cynomorium songaricum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S)-(3R)-1-azabicyclo[2.2.2]oct-3-yl-3,4-dihydro-1-phenyl-2(1H)-isoquinolinecarboxylate succinate
Role
alias
Source
TCMBank
Preferred
No
Name
(1S)-(3R)-1-azabicyclo[2.2.2]oct-3-yl-3,4-dihydro-1-phenyl-2(1H)-isoquinolinecarboxylate succinate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid [(3R)-1-azabicyclo[2.2.2]octan-3-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
(1S)-3,4-Dihydro-1-phenyl-d5-2(1H)-isoquinolinecarboxylic Acid (3R)-1-Azabicyclo-[2.2.2]oct-3-yl Ester Hydrochloride
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1S)-3,4-Dihydro-1-phenyl-d5-2(1H)-isoquinolinecarboxylic Acid (3R)-1-Azabicyclo-[2.2.2]oct-3-yl Ester Hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Ethanedicarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Ethanedicarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Ethanedicarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-BUTANEDIOIC ACID (SUCCINIC ACID)
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Butanedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1-Azabicyclo[2.2.2]octan-8-yl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate butanedioic acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Azabicyclo[2.2.2]octan-8-yl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate butanedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1-Azabicyclo[2.2.2]octan-8-yl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate butanedioic acid (Solifenacin?Succinate)
Role
alias
Source
TCMBank
Preferred
No
Name
1-Azabicyclo[2.2.2]octan-8-yl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate butanedioic acid (Solifenacin?Succinate)
Role
alias
Source
SymMap_v2
Preferred
No
Name
110-15-6
Role
alias
Source
TCMBank
Preferred
No
Name
110-15-6
Role
alias
Source
HERB_v2
Preferred
No
Name
110-15-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
14078_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
14079_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-1-phenyl-, (3R)-1-azabicyclo(2.2.2)oct-3-yl ester, (1S)-, butanedioate (1:1)
Role
alias
Source
SymMap_v2
Preferred
No
Name
2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-1-phenyl-, (3R)-1-azabicyclo(2.2.2)oct-3-yl ester, (1S)-, butanedioate (1:1)
Role
alias
Source
TCMBank
Preferred
No
Name
242478-37-1
Role
alias
Source
TCMBank
Preferred
No
Name
242478-37-1
Role
alias
Source
SymMap_v2
Preferred
No
Name
242478-38-2
Role
alias
Source
TCMBank
Preferred
No
Name
242478-38-2
Role
alias
Source
SymMap_v2
Preferred
No
Name
398055_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
4-02-00-01908 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
623158-99-6
Role
alias
Source
TCMBank
Preferred
No
Name
A 12084
Role
alias
Source
TCMBank
Preferred
No
Name
A819262
Role
alias
Source
TCMBank
Preferred
No
Name
A819262
Role
alias
Source
SymMap_v2
Preferred
No
Name
AB0139087
Role
alias
Source
SymMap_v2
Preferred
No
Name
AB0139087
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L50Q6
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L50Q6
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q5VRD
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q5VRD
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-06297
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS017693
Role
alias
Source
TCMBank
Preferred
No
Name
AK160479
Role
alias
Source
TCMBank
Preferred
No
Name
AK160479
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS015994745
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS015994745
Role
alias
Source
TCMBank
Preferred
No
Name
AM84825
Role
alias
Source
SymMap_v2
Preferred
No
Name
AM84825
Role
alias
Source
TCMBank
Preferred
No
Name
AN-15595
Role
alias
Source
TCMBank
Preferred
No
Name
AN-15595
Role
alias
Source
SymMap_v2
Preferred
No
Name
AX8032830
Role
alias
Source
SymMap_v2
Preferred
No
Name
AX8032830
Role
alias
Source
TCMBank
Preferred
No
Name
Acidum succinicum
Role
alias
Source
TCMBank
Preferred
No
Name
Amber acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Amber acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Amber acid
Role
alias
Source
TCMBank
Preferred
No
Name
Asuccin
Role
alias
Source
HERB_v2
Preferred
No
Name
Asuccin
Role
alias
Source
TCMBank
Preferred
No
Name
Asuccin
Role
alias
Source
itcmdb_public
Preferred
No
Name
BC677662
Role
alias
Source
TCMBank
Preferred
No
Name
BC677662
Role
alias
Source
SymMap_v2
Preferred
No
Name
BG00498597
Role
alias
Source
SymMap_v2
Preferred
No
Name
BG00498597
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1754069
Role
alias
Source
TCMBank
Preferred
No
Name
Bernsteinsaeure
Role
alias
Source
TCMBank
Preferred
No
Name
Bernsteinsaure
Role
alias
Source
HERB_v2
Preferred
No
Name
Bernsteinsaure
Role
alias
Source
TCMBank
Preferred
No
Name
Bernsteinsaure
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bernsteinsaure [German]
Role
alias
Source
TCMBank
Preferred
No
Name
Butandisaeure
Role
alias
Source
TCMBank
Preferred
No
Name
Butanedioic acid (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Butanedioic acid diammonium salt
Role
alias
Source
TCMBank
Preferred
No
Name
Butanedioic acid, cmpd. with (1S)-(3R)-1-azabicyclo(2.2.2)oct-3-yl 3,4-dihydro-1-phenyl-2(1H)-isoquinolinecarboxylate (1:1)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Butanedioic acid, cmpd. with (1S)-(3R)-1-azabicyclo(2.2.2)oct-3-yl 3,4-dihydro-1-phenyl-2(1H)-isoquinolinecarboxylate (1:1)
Role
alias
Source
TCMBank
Preferred
No
Name
Butanedioic acid, compd with (1S)-(3R)-1-azabicyclo(2.2.2)oct-3-yl 3,4-dihydro-1-phenyl-2(1H)-isoquinolinecarboxylate (1:1)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Butanedioic acid, compd with (1S)-(3R)-1-azabicyclo(2.2.2)oct-3-yl 3,4-dihydro-1-phenyl-2(1H)-isoquinolinecarboxylate (1:1)
Role
alias
Source
TCMBank
Preferred
No
Name
Butanedionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
C00042
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:15741
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:32151
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:32151
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1200803
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1200803
Role
alias
Source
SymMap_v2
Preferred
No
Name
CS-0371
Role
alias
Source
SymMap_v2
Preferred
No
Name
CS-0371
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8G3169
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8G3169
Role
alias
Source
SymMap_v2
Preferred
No
Name
D01269
Role
alias
Source
TCMBank
Preferred
No
Name
D01269
Role
alias
Source
SymMap_v2
Preferred
No
Name
Dihydrofumaric acid
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydrofumaric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydrofumaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 203-740-4
Role
alias
Source
TCMBank
Preferred
No
Name
Ethylene dicarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
FMR
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0657634
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0657634
Role
alias
Source
SymMap_v2
Preferred
No
Name
HOOC-CH2-CH2-COOH
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 791
Role
alias
Source
TCMBank
Preferred
No
Name
HY-A0002
Role
alias
Source
SymMap_v2
Preferred
No
Name
HY-A0002
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8
Role
alias
Source
TCMBank
Preferred
No
Name
KKA5DLD701
Role
alias
Source
TCMBank
Preferred
No
Name
KKA5DLD701
Role
alias
Source
SymMap_v2
Preferred
No
Name
KS-00000656
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000656
Role
alias
Source
SymMap_v2
Preferred
No
Name
KS-1286
Role
alias
Source
SymMap_v2
Preferred
No
Name
KS-1286
Role
alias
Source
TCMBank
Preferred
No
Name
Katasuccin
Role
alias
Source
TCMBank
Preferred
No
Name
Katasuccin
Role
alias
Source
HERB_v2
Preferred
No
Name
Katasuccin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kyselina jantarova [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA01170043
Role
alias
Source
TCMBank
Preferred
No
Name
LS-183550
Role
alias
Source
SymMap_v2
Preferred
No
Name
LS-183550
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD09952287
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD09952287
Role
alias
Source
SymMap_v2
Preferred
No
Name
MLS006010416
Role
alias
Source
SymMap_v2
Preferred
No
Name
MLS006010416
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-850-268
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-850-268
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00159372-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00159372-03
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 106449
Role
alias
Source
TCMBank
Preferred
No
Name
NSC25949
Role
alias
Source
TCMBank
Preferred
No
Name
Quinuclidin-3'-yl-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylatemonosuccinate
Role
alias
Source
SymMap_v2
Preferred
No
Name
Quinuclidin-3'-yl-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylatemonosuccinate
Role
alias
Source
TCMBank
Preferred
No
Name
RXZMMZZRUPYENV-VROPFNGYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
RXZMMZZRUPYENV-VROPFNGYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
S0944
Role
alias
Source
SymMap_v2
Preferred
No
Name
S0944
Role
alias
Source
TCMBank
Preferred
No
Name
S3674_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
S7501_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
S9512_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL109333
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL109333
Role
alias
Source
TCMBank
Preferred
No
Name
SIN
Role
alias
Source
TCMBank
Preferred
No
Name
SMR004701445
Role
alias
Source
TCMBank
Preferred
No
Name
SMR004701445
Role
alias
Source
SymMap_v2
Preferred
No
Name
ST24049293
Role
alias
Source
TCMBank
Preferred
No
Name
ST24049293
Role
alias
Source
SymMap_v2
Preferred
No
Name
ST5213944
Role
alias
Source
TCMBank
Preferred
No
Name
Solifenacin (Succinate)
Role
alias
Source
TCMBank
Preferred
No
Name
Solifenacin Succinate Salt
Role
alias
Source
TCMBank
Preferred
No
Name
Solifenacin Succinate Salt
Role
alias
Source
SymMap_v2
Preferred
No
Name
Solifenacin succinate
Role
alias
Source
SymMap_v2
Preferred
No
Name
Solifenacin succinate (JAN/USAN/INN)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Solifenacin succinate (JAN/USAN/INN)
Role
alias
Source
TCMBank
Preferred
No
Name
Solifenacin succinate [USAN]
Role
alias
Source
SymMap_v2
Preferred
No
Name
Solifenacin succinate [USAN]
Role
alias
Source
TCMBank
Preferred
No
Name
Succinic acid (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-KKA5DLD701
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-KKA5DLD701
Role
alias
Source
TCMBank
Preferred
No
Name
Vesicare
Role
alias
Source
SymMap_v2
Preferred
No
Name
Vesicare
Role
alias
Source
TCMBank
Preferred
No
Name
Vesicare (TN)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Vesicare (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
Vesicare OD
Role
alias
Source
SymMap_v2
Preferred
No
Name
Vesicare OD
Role
alias
Source
TCMBank
Preferred
No
Name
Vesikur
Role
alias
Source
SymMap_v2
Preferred
No
Name
Vesikur
Role
alias
Source
TCMBank
Preferred
No
Name
W-5423
Role
alias
Source
TCMBank
Preferred
No
Name
W-5423
Role
alias
Source
SymMap_v2
Preferred
No
Name
W502707_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W502715_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QV2VQ
Role
alias
Source
TCMBank
Preferred
No
Name
Wormwood
Role
alias
Source
TCMBank
Preferred
No
Name
Wormwood acid
Role
alias
Source
TCMBank
Preferred
No
Name
Wormwood acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Wormwood acid
Role
alias
Source
HERB_v2
Preferred
No
Name
YM 905
Role
alias
Source
SymMap_v2
Preferred
No
Name
YM 905
Role
alias
Source
TCMBank
Preferred
No
Name
YM-53705
Role
alias
Source
TCMBank
Preferred
No
Name
YM-53705
Role
alias
Source
SymMap_v2
Preferred
No
Name
YM67905
Role
alias
Source
SymMap_v2
Preferred
No
Name
YM67905
Role
alias
Source
TCMBank
Preferred
No
Name
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate; butanedioic acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
[(3R)-quinuclidin-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
[(3R)-quinuclidin-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate; succinic acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
acide butanedioique
Role
alias
Source
TCMBank
Preferred
No
Name
acide succinique
Role
alias
Source
TCMBank
Preferred
No
Name
butanedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
butanedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
butanedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
butanedioic acid; (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid [(3R)-1-azabicyclo[2.2.2]octan-3-yl] ester
Role
alias
Source
SymMap_v2
Preferred
No
Name
ethylenesuccinic acid
Role
alias
Source
TCMBank
Preferred
No
Name
nchembio.2007.47-comp2
Role
alias
Source
TCMBank
Preferred
No
Name
nchembio856-comp9
Role
alias
Source
TCMBank
Preferred
No
Name
s3048
Role
alias
Source
SymMap_v2
Preferred
No
Name
s3048
Role
alias
Source
TCMBank
Preferred
No
Name
spirit of amber
Role
alias
Source
TCMBank
Preferred
No
Name
succ
Role
alias
Source
TCMBank
Preferred
No
Name
succinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
succinic acid
Role
alias
Source
TCMBank
Preferred
No
Name
succinic acid
Role
alias
Source
itcmdb_public
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
Aliases
Additional names normalized into the restored final schema.
Butanedioic AcidSuccinic Acid(High Dose)Succinic Acid半边莲;醋柳果;苜蓿;明党参;宽叶香蒲;九节茶;毛更细线;天荞麦根;异株荨麻;夜关门;雀梅藤;百部;干地黄;芦荟(库拉索芦荟);雀梅藤;木贼;石柑子;苦蒿;小乔木紫金牛;肉苁蓉;当归;紫萁;人参 ;天麻;蒲黄;白薇;山楂;豨莶草;云南山楂;石柑子;百蕊草;锁阳;枸橼;;山慈菇BAN BIAN LIAN;MU XU;MING DANG SHEN;KUAN YE XIANG PU;JIU JIE CHA;MAO GENG XI XIAN;TIAN QIAO MAI GEN;YI ZHU QIAN MA;YE GUAN MEN;QUE MEI TENG;BAI BU;GAN DI HUANG;LU HUI;QUE MEI TENG;MU ZEI;SHI GAN ZI;Occurs in many plants;KU HAO;XIAO QIAO MU ZI JIN NIU;ROU CONG RONG;DANG GUI;ZI QI;REN SHEN;PU HUANG;TIAN MA;Cynanchum atratum;SHAN ZHA;MAO GENG XI XIAN;YUN NAN SHAN ZHA;SHI GAN ZI;BAI RUI CAO;JU YUAN;CU LIU GUOCremastra appendiculataAsarum sagittarioidesChinese Lobelia;Alfalfa;Medicinal Changium;BroadIeaf CattaiI PoIIen;Glabrous Sarcandra;Hairstalk St. Paulswort;Golden Buckwheat Root;Dioecious Nettle;Cuneate Lespedeza;Hedge Sageretia ;Tuber Stemona;Adhesive Rehmannia Dried Root;Kulaso Aloe Dried Juice ;Hedge Sageretia;Common Scouring Rush;Chinese Pathos;BIin Conyza;Small-tree Ardisia*;Desertliving Cistanche;Chinese AngeIica;Japanese Osmunda Frond;Ginseng ;Longbract Cattail Pollen;Tall Gastrodia;Tall Gastrodia;Chinese Hawthorn;HairstaI k St. PauIswort;Yunnan Hawthorn;Chinese Pothos;Chinese Bastardtoadflax;Medicinal Citron;Seabuckthorn Fruit ;Cynomorium songaricum(1S)-(3R)-1-azabicyclo[2.2.2]oct-3-yl-3,4-dihydro-1-phenyl-2(1H)-isoquinolinecarboxylate succinate(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid [(3R)-1-azabicyclo[2.2.2]octan-3-yl] ester(1S)-3,4-Dihydro-1-phenyl-d5-2(1H)-isoquinolinecarboxylic Acid (3R)-1-Azabicyclo-[2.2.2]oct-3-yl Ester Hydrochloride1,2-Ethanedicarboxylic acid1,4-BUTANEDIOIC ACID (SUCCINIC ACID)1,4-Butanedioic acid1-Azabicyclo[2.2.2]octan-8-yl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate butanedioic acid1-Azabicyclo[2.2.2]octan-8-yl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate butanedioic acid (Solifenacin?Succinate)110-15-614078_FLUKA14079_FLUKA2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-1-phenyl-, (3R)-1-azabicyclo(2.2.2)oct-3-yl ester, (1S)-, butanedioate (1:1)242478-37-1242478-38-2398055_SIAL4-02-00-01908 (Beilstein Handbook Reference)623158-99-6A 12084A819262AB0139087AC1L50Q6AC1Q5VRDAI3-06297AIDS017693AK160479AKOS015994745AM84825AN-15595AX8032830Acidum succinicumAsuccinBC677662BG00498597BRN 1754069BernsteinsaeureBernsteinsaureBernsteinsaure [German]ButandisaeureButanedioic acid (9CI)Butanedioic acid diammonium saltButanedioic acid, cmpd. with (1S)-(3R)-1-azabicyclo(2.2.2)oct-3-yl 3,4-dihydro-1-phenyl-2(1H)-isoquinolinecarboxylate (1:1)Butanedioic acid, compd with (1S)-(3R)-1-azabicyclo(2.2.2)oct-3-yl 3,4-dihydro-1-phenyl-2(1H)-isoquinolinecarboxylate (1:1)Butanedionic acidC00042CHEBI:15741CHEBI:32151CHEMBL1200803CS-0371CTK8G3169D01269Dihydrofumaric acidEINECS 203-740-4Ethylene dicarboxylic acidFMRFT-0657634HOOC-CH2-CH2-COOHHSDB 791HY-A0002InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8KKA5DLD701KS-00000656KS-1286KatasuccinKyselina jantarova [Czech]LMFA01170043LS-183550MFCD09952287MLS006010416MolPort-003-850-268NCGC00159372-02NCGC00159372-03NSC 106449NSC25949Quinuclidin-3'-yl-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylatemonosuccinateRXZMMZZRUPYENV-VROPFNGYSA-NS0944S3674_SIALS7501_SIALS9512_SIGMASCHEMBL109333SINSMR004701445ST24049293ST5213944Solifenacin (Succinate)Solifenacin Succinate SaltSolifenacin succinateSolifenacin succinate (JAN/USAN/INN)Solifenacin succinate [USAN]Succinic acid (8CI)UNII-KKA5DLD701VesicareVesicare (TN)Vesicare ODVesikurW-5423W502707_ALDRICHW502715_ALDRICHWLN: QV2VQWormwoodWormwood acidYM 905YM-53705YM67905[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate; butanedioic acid[(3R)-quinuclidin-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate[(3R)-quinuclidin-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate; succinic acidacide butanedioiqueacide succiniquebutanedioic acid; (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid [(3R)-1-azabicyclo[2.2.2]octan-3-yl] esterethylenesuccinic acidnchembio.2007.47-comp2nchembio856-comp9s3048spirit of ambersucc2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
110-15-6
Hit
C0420
Herb
HBIN015822HBIN019068HBIN045062HBIN045063
Npass
NPC51843
Tcmid
20428230222347524383325133620336647
Tcmsp
MOL000346
Sym Map
SMIT00031SMIT02611SMIT18295SMIT18600SMIT22314
Tcm Id
1603816083239776060731
Pub Chem
1110216457
Tcmbank
TCMBANKIN005910TCMBANKIN018057TCMBANKIN033803TCMBANKIN053415TCMBANKIN054556TCMBANKIN057963
Drug Bank
DB00139
Etcm Ingredient
amber acid
Itcmdb Generated
ITX-INGREDIENT-255F99BFE9DCITX-INGREDIENT-267027F08E83ITX-INGREDIENT-E0AC785D29AEITX-INGREDIENT-E3145F05B79EITX-INGREDIENT-FF4F1745B5BF
Attributes
Merged source attributes and domain-specific metadata.
Ic
2
Jx
2.98156
Jy
3.24716
Bic
0.63092
Cic
1
Phi
2.98207
Sic
0.66666
Log D
-3.139
Sc 0
8
Sc 1
7
Sc 2
8
Type
Other ingredients
Alog P
-0.36
Chi 0
6.56891
Chi 1
3.62589
Chi 2
3.36504
In Ch I
InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
Mol Wt
118.088
Pmi X
13.308713.309213.3096
Energy
2.78
Sc 3 C
2
Sc 3 P
5
Smiles
C(=O)(C([H])([H])C([H])([H])C(=O)O[H])O[H]C(CC(=O)O)C(=O)OC(O[H])(=O)C([H])([H])C([H])([H])C(O[H])=OC1CN2CCC1C(C2)OC(=O)N3CCC4=CC=CC=C4C3C5=CC=CC=C5.C(CC(=O)O)C(=O)OO([H])C(=O)C([H])([H])C([H])([H])C(=O)O[H]
Zagreb
30
37 Flag
37
Chi 3 C
0.81649
Chi 3 P
1.32136
Chi V 0
4.12513
Chi V 1
2.06256
Chi V 2
1.28747
C Count
4
Kappa 1
8
Kappa 2
3.9375
Kappa 3
7.19999
Mol Log P
-0.06420000000000015
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
23.537
Chi 3 Ch
0
Dipole X
00.00019
Dipole Y
-0.0001708e-05
Dipole Z
-0.0001100.00012
Iac Mean
1.55665
In Ch Ikey
KDYFGRWQOYBRFD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
29.6229.62033729.62033732
Suppress
01
Tcm Name
半边莲;醋柳果;苜蓿;明党参;宽叶香蒲;九节茶;毛更细线;天荞麦根;异株荨麻;夜关门;雀梅藤;百部;干地黄;芦荟(库拉索芦荟);雀梅藤;木贼;石柑子;苦蒿;小乔木紫金牛;肉苁蓉;当归;紫萁;人参 ;天麻;蒲黄;白薇;山楂;豨莶草;云南山楂;石柑子;百蕊草;锁阳;枸橼;;山慈菇淫羊藿
Admet Bbb
-1.471
Chi V 3 C
0.12909
Chi V 3 P
0.55273
Es Sum D O
19.28
Es Sum T N
0
E Adj Equ
44.6558
E Adj Mag
64
Hba Count
2
Hbd Count
0
Iac Total
21.7932
Jurs Rasa
0.18407
Jurs Rncg
0.27712
Jurs Rncs
14.9058
Jurs Rpcg
0.42897
Jurs Rpcs
4.35159
Jurs Rpsa
0.81592
Jurs Sasa
262.419
Jurs Tasa
48.3052
Jurs Tpsa
214.114
Num Atoms
8
Num Bonds
7
Num Rings
0
Shadow Xy
34.133934.134634.135
Shadow Xz
24.314324.314524.3148
Shadow Yz
13.846113.846313.8465
Shadow Nu
2.670992.671
Tcm Name2
BAN BIAN LIAN;MU XU;MING DANG SHEN;KUAN YE XIANG PU;JIU JIE CHA;MAO GENG XI XIAN;TIAN QIAO MAI GEN;YI ZHU QIAN MA;YE GUAN MEN;QUE MEI TENG;BAI BU;GAN DI HUANG;LU HUI;QUE MEI TENG;MU ZEI;SHI GAN ZI;Occurs in many plants;KU HAO;XIAO QIAO MU ZI JIN NIU;ROU CONG RONG;DANG GUI;ZI QI;REN SHEN;PU HUANG;TIAN MA;Cynanchum atratum;SHAN ZHA;MAO GENG XI XIAN;YUN NAN SHAN ZHA;SHI GAN ZI;BAI RUI CAO;JU YUAN;CU LIU GUOCremastra appendiculataEpimedium brevicornum
V Adj Equ
48.5042
V Adj Mag
53.303
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/淫羊藿/Epimedium brevicornum/structure/succinic acid.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/山慈菇/Cremastra appendiculata/Structure/succinic acid.mol2/TCM_database/2003_3d_all/7963.mol2
Reference
2, 4, 411, 476, 502, 515, 529, 594, 604, 658, 660, 4769, 5501, 5508
Chi V 3 Ch
0
Dipole Mag
0.000130.000190.0002
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
15.798
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.25999
Kappa 2 Am
3.28603
Kappa 3 Am
6.49474
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.153
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
-127.164
Jurs Dpsa 3
66.0531
Jurs Fnsa 1
0.74229
Jurs Fnsa 2
-0.88861
Jurs Fnsa 3
-0.22478
Jurs Fpsa 1
0.2577
Jurs Fpsa 2
0.15541
Jurs Fpsa 3
0.02693
Jurs Pnsa 1
194.792
Jurs Pnsa 2
-233.186
Jurs Pnsa 3
-58.9853
Jurs Ppsa 1
67.6273
Jurs Ppsa 3
7.06777
Jurs Wnsa 1
51.117
Jurs Wnsa 2
-61.1924
Jurs Wnsa 3
-15.4789
Jurs Wpsa 1
17.7467
Jurs Wpsa 3
1.85471
Num Pi Bonds
0
Tcm Name En
Asarum sagittarioidesChinese Lobelia;Alfalfa;Medicinal Changium;BroadIeaf CattaiI PoIIen;Glabrous Sarcandra;Hairstalk St. Paulswort;Golden Buckwheat Root;Dioecious Nettle;Cuneate Lespedeza;Hedge Sageretia ;Tuber Stemona;Adhesive Rehmannia Dried Root;Kulaso Aloe Dried Juice ;Hedge Sageretia;Common Scouring Rush;Chinese Pathos;BIin Conyza;Small-tree Ardisia*;Desertliving Cistanche;Chinese AngeIica;Japanese Osmunda Frond;Ginseng ;Longbract Cattail Pollen;Tall Gastrodia;Tall Gastrodia;Chinese Hawthorn;HairstaI k St. PauIswort;Yunnan Hawthorn;Chinese Pothos;Chinese Bastardtoadflax;Medicinal Citron;Seabuckthorn Fruit ;Cynomorium songaricumEpimedium Herb
Level1 Name
13.补虚药(60-62)2.清热药(64-64)
Level2 Name
2.补阳药(22-23)3.清热解毒药(30-30)
Admet Psa 2 D
76.232
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
-0.593
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
4
Num H Donors
2
Admet Alog P98
-0.36
Admet Ext Ppb
-5.12473
Drug Likeness
0.544
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
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
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
0
Organic Count
8
Rad Of Gyration
1.718471.71848
Shadow Xyfrac
0.67391
Shadow Xzfrac
0.78743
Shadow Yzfrac
0.73015
Strain Energy
3.18
Es Count Ss Ch2
2
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
118.027
Molecular Sasa
268.611
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.081519.081589.08161
Shadow Ylength
5.57735.577365.57741
Shadow Zlength
3.400053.400063.40009
Level1 Name En
heat-clearing medicinaltonifying and replenishing medicinal
Level2 Name En
heat-clearing and detoxicating medicinalyang-tonifying medicinal
Admet Bbb Level
3
Isomeric Smiles
C(CC(=O)O)C(=O)O
Molecular Savol
237.508
Molecule Weight
118.09|118.1
Num Atom Classes
4
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.36759
Admet Solubility
0.732
Canonical Smiles
C(CC(=O)O)C(=O)O
Herb Alias Names
succinic acidbutanedioic acid110-15-6AsuccinDihydrofumaric acidWormwood acidKatasuccinBernsteinsaure1,2-Ethanedicarboxylic acid
Minimized Energy
-0.4
Molecular Weight
118.030
Molecular Volume
87.46
Molecular Weight
118.088118.09 g/mol480.6 g/mol
Molecule Formula
C4H6O4
Num Macro Chains
0
Molecular Formula
C4H6O4
Molecular Formula
C27H32N2O6C4H6O4
Molecular Formula
C4H6O4
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
8
Num Explicit Bonds
7
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
31.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
3
Molecular Polar Sasa
141.333
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.196
Admet Ext Hepatotoxic
-5.20842
Admet Unknown Alog P98
0
Molecular Surface Area
125.95
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
74.5974.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.526
Admet Ext Ppb Applicability#Md
7.442517.44279
Fda Maximum Daily Dose (Fdamdd)
0.011
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.6601
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.592
Admet Ext Hepatotoxic Applicability#Md
6.02087
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006046
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.99998
Quantitative Estimate Of Drug Likeness（Qed）
0.544