Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 5Experiment: 1Herb: 12Ingredient: 1Target: 13Links: 31
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17547
- Core Entity Id
- 22675
- Source Entity Count
- 1
- Preferred Name
- Dopa
- Name En
- Pubchem Id
- 6047
- Smiles Canonical
- C1=CC(=C(C=C1CC(C(=O)O)N)O)O
- Molecular Formula
- C9H11NO4
- Molecular Weight
- 197.1900
- Inchikey
- WTDRDQBEARUVNC-LURJTMIESA-N
- Inchi
- InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
- Isomeric Smiles
- C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O
- Cas Id
- Ob Score
- 59.7214
- Mol Logp
- 0.0522
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5130
- Polar Surface Area
- 103.7800
- Molecular Volume
- 156.4000
- Alogp
- -2.0890
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Levodopa
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dopa
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dopa
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dopa
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dopa
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dopa
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Levodopa
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Levodopa
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Levodopa
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
levodopa
Role
preferred
Source
TCMBank
Preferred
Yes
Name
levodopa
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
续随子茎中白汁; 蚕豆荚壳; 蚕豆壳; 蚕豆叶; 马齿苋; 常春油麻藤; 白花油麻藤; 你都; 蚕豆; 猫豆; 黎豆; 毛豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
马齿苋
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XU SUI ZI JING ZHONG BAI ZHI; CAN DOU JIA KE; CAN DOU KE; CAN DOU YE; MA CHI XIAN; CHANG CHUN YOU MA TENG; BAI HUA YOU MA TENG; LI DOU; CAN DOU; MAO DOU; LI DOU; MAO DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Caper Euphorbia Latex; Broadbean Pericarp; Broadbean Spermoderm; Broadbean Leaf; Purslane; Evergreen Mucuna; Whiteflower Mucuna; Capitateflower Velvetbean; Broadbean; Cochinchina Mucuna*;
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Portulaca oleracea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-(3,4-Dihydroxyphenyl)alanine
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-3-(3,4-Dihydroxyphenyl)-L-alanine
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Dopa
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
.Beta.-(3, 4-Dihydroxyphenyl)alanine
Role
alias
Source
TCMBank
Preferred
No
Name
.Beta.-(3,4-Dihydroxyphenyl)-L-alanine
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Dioleoyl-sn-glycero-3-phosphoric acid monosodium salt, >=98% (TLC)
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phosphate (sodium salt)
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-dioleoyl-sn-glycero-3-phosphate (sodium salt)
Role
alias
Source
TCMBank
Preferred
No
Name
1-O,2-O-Dioleoyl-L-glycerin-3-phosphoric acid sodium salt
Role
alias
Source
TCMBank
Preferred
No
Name
116004-31-0
Role
alias
Source
TCMBank
Preferred
No
Name
18:1 PA
Role
alias
Source
TCMBank
Preferred
No
Name
2-Amino-3-(3,4-dihydroxyphenyl)propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
23734-74-9
Role
alias
Source
TCMBank
Preferred
No
Name
25525-15-9
Role
alias
Source
TCMBank
Preferred
No
Name
3, 4-Dihydroxy-L-phenylalanine
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dihydroxyphenyl-L-alanine
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dihydroxyphenylalanine (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-dihydroxy-L-phenylalanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-dihydroxy-L-phenylalanine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(3,4-Dihydroxyphenyl)-D-alanine
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hydroxy-D-tyrosine
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hydroxy-L-tyrosine
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hydroxy-L-tyrosine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-L-tyrosine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxytyrosine
Role
alias
Source
TCMBank
Preferred
No
Name
34241-25-3
Role
alias
Source
TCMBank
Preferred
No
Name
37830_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
37840_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
587-45-1
Role
alias
Source
TCMBank
Preferred
No
Name
59-92-7
Role
alias
Source
HERB_v2
Preferred
No
Name
59-92-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
72572-99-7
Role
alias
Source
TCMBank
Preferred
No
Name
72573-00-3
Role
alias
Source
TCMBank
Preferred
No
Name
88250-23-1
Role
alias
Source
TCMBank
Preferred
No
Name
90638-38-3
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS126624
Role
alias
Source
TCMBank
Preferred
No
Name
Alanine, 3-(3, 4-dihydroxyphenyl)-, (-)-
Role
alias
Source
TCMBank
Preferred
No
Name
Alanine, 3-(3,4-dihydroxyphenyl)-, D- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_000059
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_000053
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002354
Role
alias
Source
TCMBank
Preferred
No
Name
Bendopa
Role
alias
Source
TCMBank
Preferred
No
Name
Bendopa
Role
alias
Source
HERB_v2
Preferred
No
Name
Bendopa
Role
alias
Source
itcmdb_public
Preferred
No
Name
Biodopa
Role
alias
Source
TCMBank
Preferred
No
Name
Brocadopa
Role
alias
Source
TCMBank
Preferred
No
Name
C00355
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-59-92-7
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3766
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:15765
Role
alias
Source
TCMBank
Preferred
No
Name
Cerepap
Role
alias
Source
TCMBank
Preferred
No
Name
Cerepar
Role
alias
Source
TCMBank
Preferred
No
Name
Cidandopa
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cidandopa
Role
alias
Source
HERB_v2
Preferred
No
Name
Cidandopa
Role
alias
Source
TCMBank
Preferred
No
Name
Component of Sinemet
Role
alias
Source
TCMBank
Preferred
No
Name
D-3-Hydroxytyrosine
Role
alias
Source
TCMBank
Preferred
No
Name
D-Tyrosine, 3-hydroxy- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
D00059
Role
alias
Source
TCMBank
Preferred
No
Name
D9378_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
D9628
Role
alias
Source
TCMBank
Preferred
No
Name
D9628_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
DAH
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID1039686
Role
alias
Source
TCMBank
Preferred
No
Name
Deadopa
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydroxy-L-phenylalanine
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_000452
Role
alias
Source
TCMBank
Preferred
No
Name
Dopa D-form
Role
alias
Source
TCMBank
Preferred
No
Name
Dopaflex
Role
alias
Source
TCMBank
Preferred
No
Name
Dopaidan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dopaidan
Role
alias
Source
HERB_v2
Preferred
No
Name
Dopaidan
Role
alias
Source
TCMBank
Preferred
No
Name
Dopal
Role
alias
Source
TCMBank
Preferred
No
Name
Dopal-fher
Role
alias
Source
TCMBank
Preferred
No
Name
Dopalina
Role
alias
Source
TCMBank
Preferred
No
Name
Dopar
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dopar
Role
alias
Source
HERB_v2
Preferred
No
Name
Dopar
Role
alias
Source
TCMBank
Preferred
No
Name
Dopar (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
Doparkine
Role
alias
Source
TCMBank
Preferred
No
Name
Doparl
Role
alias
Source
TCMBank
Preferred
No
Name
Dopasol
Role
alias
Source
TCMBank
Preferred
No
Name
Dopaston
Role
alias
Source
TCMBank
Preferred
No
Name
Dopaston SE
Role
alias
Source
TCMBank
Preferred
No
Name
Dopastral
Role
alias
Source
TCMBank
Preferred
No
Name
Doprin
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-445-2
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 227-343-0
Role
alias
Source
TCMBank
Preferred
No
Name
EU-0100454
Role
alias
Source
TCMBank
Preferred
No
Name
Eldopal
Role
alias
Source
TCMBank
Preferred
No
Name
Eldopar
Role
alias
Source
TCMBank
Preferred
No
Name
Eldopatec
Role
alias
Source
TCMBank
Preferred
No
Name
Eurodopa
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 3348
Role
alias
Source
TCMBank
Preferred
No
Name
Helfo-dopa
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_000452
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14
Role
alias
Source
TCMBank
Preferred
No
Name
Insulamina
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000452
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000934
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003502
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006070
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001177
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000934
Role
alias
Source
TCMBank
Preferred
No
Name
L(-)-Dopa
Role
alias
Source
TCMBank
Preferred
No
Name
L-(3, 4-Dihydroxyphenyl)-.alpha.-alanine
Role
alias
Source
TCMBank
Preferred
No
Name
L-(3, 4-Dihydroxyphenyl)alanine
Role
alias
Source
TCMBank
Preferred
No
Name
L-(o-Dihydroxyphenyl)alanine
Role
alias
Source
TCMBank
Preferred
No
Name
L-3-(3,4-Dihydroxyphenyl)alanine
Role
alias
Source
TCMBank
Preferred
No
Name
L-3-Hydroxytyrosine
Role
alias
Source
TCMBank
Preferred
No
Name
L-Dihydroxyphenylalanine
Role
alias
Source
TCMBank
Preferred
No
Name
L-O-Hydroxytyrosine
Role
alias
Source
TCMBank
Preferred
No
Name
L-Tyrosine, 3-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
L-beta-(3,4-Dihydroxyphenyl)-alpha-alanine
Role
alias
Source
TCMBank
Preferred
No
Name
L-beta-(3,4-Dihydroxyphenyl)alanine
Role
alias
Source
TCMBank
Preferred
No
Name
L-dopa
Role
alias
Source
HERB_v2
Preferred
No
Name
L-dopa
Role
alias
Source
itcmdb_public
Preferred
No
Name
Larodopa
Role
alias
Source
itcmdb_public
Preferred
No
Name
Larodopa
Role
alias
Source
TCMBank
Preferred
No
Name
Larodopa
Role
alias
Source
HERB_v2
Preferred
No
Name
Levedopa
Role
alias
Source
TCMBank
Preferred
No
Name
Levodopa
Role
alias
Source
TCMBank
Preferred
No
Name
Levodopa (JP15/USP/INN)
Role
alias
Source
TCMBank
Preferred
No
Name
Levodopa [USAN:BAN:INN:JAN]
Role
alias
Source
TCMBank
Preferred
No
Name
Levodopum [INN-Latin]
Role
alias
Source
TCMBank
Preferred
No
Name
Levopa
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac-D-9628
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_000454
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000028514
Role
alias
Source
TCMBank
Preferred
No
Name
Maipedopa
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015384-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016270-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00093869-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00093869-04
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000452
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 118368
Role
alias
Source
TCMBank
Preferred
No
Name
NSC118381
Role
alias
Source
TCMBank
Preferred
No
Name
PDSP1_001541
Role
alias
Source
TCMBank
Preferred
No
Name
PDSP2_001525
Role
alias
Source
TCMBank
Preferred
No
Name
Pardopa
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick0_000017
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick1_000017
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick2_000017
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000017
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick_185
Role
alias
Source
TCMBank
Preferred
No
Name
Prodopa
Role
alias
Source
TCMBank
Preferred
No
Name
Ro 4-6316
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL940484
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066924.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000058312
Role
alias
Source
TCMBank
Preferred
No
Name
SODIUM (2R)-1-(HYDROGEN PHOSPHONATOOXY)-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPAN-2-YL (9Z)-OCTADEC-9-ENOATE
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000391
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001974
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM2300205
Role
alias
Source
TCMBank
Preferred
No
Name
ST5330614
Role
alias
Source
TCMBank
Preferred
No
Name
Sobiodopa
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000496
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_000539
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_001899
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000454
Role
alias
Source
TCMBank
Preferred
No
Name
Syndopa
Role
alias
Source
TCMBank
Preferred
No
Name
Tyrosine, 3-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Veldopa
Role
alias
Source
TCMBank
Preferred
No
Name
beta-(3,4-Dihydroxyphenyl)-alpha-L-alanine
Role
alias
Source
TCMBank
Preferred
No
Name
beta-(3,4-Dihydroxyphenyl)-alpha-alanine
Role
alias
Source
TCMBank
Preferred
No
Name
levodopa
Role
alias
Source
HERB_v2
Preferred
No
Name
levodopa
Role
alias
Source
itcmdb_public
Preferred
No
Name
nchembio.2007.55-comp26
Role
alias
Source
TCMBank
Preferred
No
Name
sodium (2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl hydrogen phosphate
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Levodopa续随子茎中白汁; 蚕豆荚壳; 蚕豆壳; 蚕豆叶; 马齿苋; 常春油麻藤; 白花油麻藤; 你都; 蚕豆; 猫豆; 黎豆; 毛豆马齿苋XU SUI ZI JING ZHONG BAI ZHI; CAN DOU JIA KE; CAN DOU KE; CAN DOU YE; MA CHI XIAN; CHANG CHUN YOU MA TENG; BAI HUA YOU MA TENG; LI DOU; CAN DOU; MAO DOU; LI DOU; MAO DOUCaper Euphorbia Latex; Broadbean Pericarp; Broadbean Spermoderm; Broadbean Leaf; Purslane; Evergreen Mucuna; Whiteflower Mucuna; Capitateflower Velvetbean; Broadbean; Cochinchina Mucuna*;Portulaca oleracea(-)-(3,4-Dihydroxyphenyl)alanine(-)-3-(3,4-Dihydroxyphenyl)-L-alanine(-)-Dopa(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid(2R)-2-amino-3-(3,4-dihydroxyphenyl)propionic acid(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid(2S)-2-amino-3-(3,4-dihydroxyphenyl)propionic acid.Beta.-(3, 4-Dihydroxyphenyl)alanine.Beta.-(3,4-Dihydroxyphenyl)-L-alanine1,2-Dioleoyl-sn-glycero-3-phosphoric acid monosodium salt, >=98% (TLC)1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phosphate (sodium salt)1,2-dioleoyl-sn-glycero-3-phosphate (sodium salt)1-O,2-O-Dioleoyl-L-glycerin-3-phosphoric acid sodium salt116004-31-018:1 PA2-Amino-3-(3,4-dihydroxyphenyl)propanoic acid23734-74-925525-15-93, 4-Dihydroxy-L-phenylalanine3,4-Dihydroxyphenyl-L-alanine3,4-Dihydroxyphenylalanine (VAN)3,4-dihydroxy-L-phenylalanine3-(3,4-Dihydroxyphenyl)-D-alanine3-Hydroxy-D-tyrosine3-Hydroxy-L-tyrosine3-Hydroxytyrosine34241-25-337830_FLUKA37840_FLUKA587-45-159-92-772572-99-772573-00-388250-23-190638-38-3AIDS126624Alanine, 3-(3, 4-dihydroxyphenyl)-, (-)-Alanine, 3-(3,4-dihydroxyphenyl)-, D- (8CI)BPBio1_000059BSPBio_000053BSPBio_002354BendopaBiodopaBrocadopaC00355CAS-59-92-7CCRIS 3766CHEBI:15765CerepapCereparCidandopaComponent of SinemetD-3-HydroxytyrosineD-Tyrosine, 3-hydroxy- (9CI)D00059D9378_SIGMAD9628D9628_SIGMADAHDTXSID1039686DeadopaDihydroxy-L-phenylalanineDivK1c_000452Dopa D-formDopaflexDopaidanDopalDopal-fherDopalinaDoparDopar (TN)DoparkineDoparlDopasolDopastonDopaston SEDopastralDoprinEINECS 200-445-2EINECS 227-343-0EU-0100454EldopalEldoparEldopatecEurodopaHSDB 3348Helfo-dopaIDI1_000452InChI=1/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14InsulaminaKBio1_000452KBio2_000934KBio2_003502KBio2_006070KBioGR_001177KBioSS_000934L(-)-DopaL-(3, 4-Dihydroxyphenyl)-.alpha.-alanineL-(3, 4-Dihydroxyphenyl)alanineL-(o-Dihydroxyphenyl)alanineL-3-(3,4-Dihydroxyphenyl)alanineL-3-HydroxytyrosineL-DihydroxyphenylalanineL-O-HydroxytyrosineL-Tyrosine, 3-hydroxy-L-beta-(3,4-Dihydroxyphenyl)-alpha-alanineL-beta-(3,4-Dihydroxyphenyl)alanineL-dopaLarodopaLevedopaLevodopa (JP15/USP/INN)Levodopa [USAN:BAN:INN:JAN]Levodopum [INN-Latin]LevopaLopac-D-9628Lopac0_000454MLS000028514MaipedopaNCGC00015384-01NCGC00016270-01NCGC00093869-03NCGC00093869-04NINDS_000452NSC 118368NSC118381PDSP1_001541PDSP2_001525PardopaPrestwick0_000017Prestwick1_000017Prestwick2_000017Prestwick3_000017Prestwick_185ProdopaRo 4-6316SCHEMBL940484SDCCGMLS-0066924.P001SMR000058312SODIUM (2R)-1-(HYDROGEN PHOSPHONATOOXY)-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPAN-2-YL (9Z)-OCTADEC-9-ENOATESPBio_000391SPBio_001974SPECTRUM2300205ST5330614SobiodopaSpectrum2_000496Spectrum4_000539Spectrum5_001899Spectrum_000454SyndopaTyrosine, 3-hydroxy-Veldopabeta-(3,4-Dihydroxyphenyl)-alpha-L-alaninebeta-(3,4-Dihydroxyphenyl)-alpha-alaninenchembio.2007.55-comp26sodium (2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl hydrogen phosphate2.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
90638-38-3
Hit
C0571
Herb
HBIN024419HBIN033038
Npass
NPC292701
Tcmid
6557
Tcmsp
MOL000482
Sym Map
SMIT03076SMIT15207
Tcm Id
23172231733012
Pub Chem
6047836
Tcmbank
TCMBANKIN000965TCMBANKIN015528TCMBANKIN052910TCMBANKIN058156
Etcm Ingredient
Dopalevodopa
Itcmdb Generated
ITX-INGREDIENT-1D3811C98781ITX-INGREDIENT-601E5D804EA9ITX-INGREDIENT-8BF24BAE5D6BITX-INGREDIENT-F1C680AF3BEB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.182
Jx
2.6862
Jy
2.8065
Bic
0.76308
Cic
0.62534
Phi
3.3168
Sic
0.83575
Log D
-2
Sc 0
14
Sc 1
14
Sc 2
19
Type
Other ingredients
Alog P
-2.089
Chi 0
10.7152
Chi 1
6.5029
Chi 2
6.090646.09065
In Ch I
InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
Mol Wt
197.19
Pmi X
37.68841.5328
Energy
17.07
Sc 3 C
5
Sc 3 P
21
Smiles
C1=CC(=C(C=C1CC(C(=O)O)N)O)Oc1(C([H])([H])[C@@]([H])(N([H])[H])C(O[H])=O)c([H])c(O[H])c(O[H])c([H])c1[H]c1(O[H])c([H])c(C([H])([H])[C@]([H])(C(O[H])=O)N([H])[H])c([H])c([H])c1O[H]
Zagreb
66
37 Flag
37
Chi 3 C
1.24456
Chi 3 P
4.54996
Chi V 0
7.34374
Chi V 1
3.99678
Chi V 2
2.97192
C Count
9
Kappa 1
12.0714
Kappa 2
5.18559
Kappa 3
3.59183
Mol Log P
0.05219999999999969
N Count
1
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
42.961
Chi 3 Ch
0
Dipole X
-2.654423.97306
Dipole Y
-3.09281.16534
Dipole Z
0.73520.84775
Iac Mean
1.66053
In Ch Ikey
WTDRDQBEARUVNC-LURJTMIESA-N
Is Chiral
0
Ob Score
59.72140377.85277.8520405277.852041
Suppress
0
Tcm Name
续随子茎中白汁; 蚕豆荚壳; 蚕豆壳; 蚕豆叶; 马齿苋; 常春油麻藤; 白花油麻藤; 你都; 蚕豆; 猫豆; 黎豆; 毛豆马齿苋
Admet Bbb
-1.715
Chi V 3 C
0.4175
Chi V 3 P
1.81263
Es Sum D O
10.418
Es Sum T N
0
E Adj Equ
139.065
E Adj Mag
199.421
Hba Count
1
Hbd Count
3
Iac Total
41.5133
Jurs Rasa
0.349490.3546
Jurs Rncg
0.20029
Jurs Rncs
9.528689.5716
Jurs Rpcg
0.48041
Jurs Rpcs
3.829074.06113
Jurs Rpsa
0.645390.6505
Jurs Sasa
356.906358.662
Jurs Tasa
125.352126.56
Jurs Tpsa
230.347233.31
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
54.961355.092
Shadow Xz
36.313637.1
Shadow Yz
19.901921.7103
Shadow Nu
2.739282.7584
Tcm Name2
XU SUI ZI JING ZHONG BAI ZHI; CAN DOU JIA KE; CAN DOU KE; CAN DOU YE; MA CHI XIAN; CHANG CHUN YOU MA TENG; BAI HUA YOU MA TENG; LI DOU; CAN DOU; MAO DOU; LI DOU; MAO DOU
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/马齿苋/structure/dopa.mol2/TCM_database/2003_3d_all/2615.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
4.162934.20521
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
26.633
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.8086
Kappa 2 Am
4.29615
Kappa 3 Am
2.87778
Num Hdonors
4
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
4.092
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.049
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.1
Es Sum S Ch3
0
Es Sum S Nh2
5.292
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-290.245-292.001
Jurs Dpsa 3
80.802681.3485
Jurs Fnsa 1
0.906610.90706
Jurs Fnsa 2
-1.62134-1.62216
Jurs Fnsa 3
-0.21299-0.2137
Jurs Fpsa 1
0.092930.09338
Jurs Fpsa 2
0.05330.05356
Jurs Fpsa 3
0.013110.01341
Jurs Pnsa 1
323.576325.331
Jurs Pnsa 2
-578.666-581.806
Jurs Pnsa 3
-76.0145-76.6446
Jurs Ppsa 1
33.3306
Jurs Ppsa 3
4.703924.78807
Jurs Wnsa 1
115.486116.684
Jurs Wnsa 2
-206.529-208.672
Jurs Wnsa 3
-27.1301-27.4895
Jurs Wpsa 1
11.895911.9544
Jurs Wpsa 3
1.687111.70889
Num Pi Bonds
0
Tcm Name En
Caper Euphorbia Latex; Broadbean Pericarp; Broadbean Spermoderm; Broadbean Leaf; Purslane; Evergreen Mucuna; Whiteflower Mucuna; Capitateflower Velvetbean; Broadbean; Cochinchina Mucuna*;Portulaca oleracea
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
106.287
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
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.114
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.002
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
4
Admet Alog P98
0.3890.39
Admet Ext Ppb
-12.7814
Drug Likeness
0.513
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
0
Es Count Dss C
1
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
4
Num Fragments
1
Num Hydrogens
11
Num Ring Bonds
6
Organic Count
14
Rad Of Gyration
2.401282.42387
Shadow Xyfrac
0.648140.71236
Shadow Xzfrac
0.700750.70566
Shadow Yzfrac
0.704540.70661
Strain Energy
16.4216.43
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
197.069
Molecular Sasa
361.842
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.955812.0007
Shadow Ylength
6.429017.10942
Shadow Zlength
4.334324.38096
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O
Molecular Savol
319.094
Molecule Weight
197.21
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.85643
Admet Solubility
-0.789
Canonical Smiles
C1=CC(=C(C=C1CC(C(=O)O)N)O)O
Herb Alias Names
levodopaL-dopa59-92-73,4-dihydroxy-L-phenylalanineDopar3-Hydroxy-L-tyrosineBendopaLarodopaCidandopaDopaidan
Minimized Energy
0.640.65
Molecular Weight
197.070
Molecular Volume
156.4157.77
Molecular Weight
197.188197.19197.19 g/mol
Molecule Formula
C9H11NO4
Num Macro Chains
0
Molecular Formula
C9H11NO4
Molecular Formula
C9H11NO4
Molecular Formula
C9H11NO4
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
202.527
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.193
Admet Ext Hepatotoxic
-6.49289
Admet Unknown Alog P98
0
Molecular Surface Area
201.47
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
103.78
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.559
Admet Ext Ppb Applicability#Md
8.87997
Fda Maximum Daily Dose (Fdamdd)
0.013
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.6458
Admet Ext Ppb Applicability#Mdpvalue
0.998107
Molecular Fractional Polar Surface Area
0.515
Admet Ext Hepatotoxic Applicability#Md
6.40892
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999769
Quantitative Estimate Of Drug Likeness（Qed）
0.513