Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Reference: 2Target: 12Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16996
- Core Entity Id
- 22060
- Source Entity Count
- 1
- Preferred Name
- Dicoumarin
- Name En
- Pubchem Id
- 54676038
- Smiles Canonical
- O=c1c(Cc2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
- Molecular Formula
- C19H12O6
- Molecular Weight
- 336.2990
- Inchikey
- DOBMPNYZJYQDGZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
- Isomeric Smiles
- C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.9014
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5460
- Polar Surface Area
- 93.0600
- Molecular Volume
- 242.8400
- Alogp
- 3.7190
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dicoumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dicoumarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dicoumarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dicoumarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
dicoumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
紫花地丁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Viola yedoensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
66-76-2
Role
alias
Source
HERB_v2
Preferred
No
Name
66-76-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Antitrombosin
Role
alias
Source
HERB_v2
Preferred
No
Name
Antitrombosin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Baracoumin
Role
alias
Source
HERB_v2
Preferred
No
Name
Baracoumin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bishydroxycoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bishydroxycoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
Dicoumal
Role
alias
Source
HERB_v2
Preferred
No
Name
Dicoumal
Role
alias
Source
itcmdb_public
Preferred
No
Name
dicoumarol
Role
alias
Source
itcmdb_public
Preferred
No
Name
dicoumarol
Role
alias
Source
HERB_v2
Preferred
No
Name
dicumarol
Role
alias
Source
HERB_v2
Preferred
No
Name
dicumarol
Role
alias
Source
itcmdb_public
Preferred
No
Name
melitoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
melitoxin
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
Name
2-hydroxy-3-[(2-hydroxy-4-oxochromen-3-yl)methyl]chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 3,3'-methylenebis(4-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 3,3'-methylenebis[4-hydroxy-(9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one],3'-methylenebis[4-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
3,2-benzopyrone]
Role
alias
Source
TCMBank
Preferred
No
Name
3,3''''''''-methylenebis(4-hydroxy-coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
3,3'-Methyleen-bis(4-hydroxy-cumarine)
Role
alias
Source
TCMBank
Preferred
No
Name
3,3'-Methyleen-bis(4-hydroxy-cumarine) [Dutch]
Role
alias
Source
TCMBank
Preferred
No
Name
3,3'-Methylen-bis(4-hydroxy-cumarin)
Role
alias
Source
TCMBank
Preferred
No
Name
3,3'-Methylen-bis(4-hydroxy-cumarin) [German]
Role
alias
Source
TCMBank
Preferred
No
Name
3,3'-Methylene-bis(4-hydroxycoumarin), 99%
Role
alias
Source
TCMBank
Preferred
No
Name
3,3'-Methylene-bis(4-hydroxycoumarine)
Role
alias
Source
TCMBank
Preferred
No
Name
3,3'-Methylene-bis(4-hydroxycoumarine) [French]
Role
alias
Source
TCMBank
Preferred
No
Name
3,3'-Methylenebis[4-hydroxy-1,2-benzopyrone]
Role
alias
Source
TCMBank
Preferred
No
Name
3,3'-Methylenebis[4-hydroxy-2H-1-benzopyran-2-one]
Role
alias
Source
TCMBank
Preferred
No
Name
3,3'-Metilen-bis(4-idrossi-cumarina)
Role
alias
Source
TCMBank
Preferred
No
Name
3,3'-Metilen-bis(4-idrossi-cumarina) [Italian]
Role
alias
Source
TCMBank
Preferred
No
Name
3,3'-methanediylbis(4-hydroxy-2H-chromen-2-one)
Role
alias
Source
TCMBank
Preferred
No
Name
3,3'-methylenebis(2-hydroxy-4h-chromen-4-one)
Role
alias
Source
TCMBank
Preferred
No
Name
3,3'-methylenebis(4-hydroxy-2H-chromen-2-one)
Role
alias
Source
TCMBank
Preferred
No
Name
3,3′ HMS3652P10
Role
alias
Source
TCMBank
Preferred
No
Name
4,4'-Dihydroxy-3,3'-methylene bis coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxy-3-[(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-2H-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxy-3-[(4-hydroxy-2-oxo-chromen-3-yl)methyl]chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-19-06-00682 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
7QID3E7BG7
Role
alias
Source
TCMBank
Preferred
No
Name
AB00051966_05
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L19PT
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q699Q
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-14546
Role
alias
Source
TCMBank
Preferred
No
Name
AK325302
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000520650
Role
alias
Source
TCMBank
Preferred
No
Name
AS-19619
Role
alias
Source
TCMBank
Preferred
No
Name
Acadyl
Role
alias
Source
TCMBank
Preferred
No
Name
Acavyl
Role
alias
Source
TCMBank
Preferred
No
Name
Anathrombase
Role
alias
Source
TCMBank
Preferred
No
Name
Apekumarol
Role
alias
Source
TCMBank
Preferred
No
Name
BBL008904
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM35525
Role
alias
Source
TCMBank
Preferred
No
Name
BG00665451
Role
alias
Source
TCMBank
Preferred
No
Name
BG01624449
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_000980
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K82236179-001-05-0
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0335444
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_000890
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002173
Role
alias
Source
TCMBank
Preferred
No
Name
Bio-0616
Role
alias
Source
TCMBank
Preferred
No
Name
Bis(4-hydroxycoumarin-3-yl)methane
Role
alias
Source
TCMBank
Preferred
No
Name
Bis-3,3'-(4-hydroxycoumarinyl)methane
Role
alias
Source
TCMBank
Preferred
No
Name
Bis-3,3'-(4-oxycoumarinyl)ethylacetate
Role
alias
Source
TCMBank
Preferred
No
Name
C00796
Role
alias
Source
TCMBank
Preferred
No
Name
C19H12O6
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-66-76-2
Role
alias
Source
TCMBank
Preferred
No
Name
CBDivE_003005
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-34550
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3713
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4513
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1466
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL43154
Role
alias
Source
TCMBank
Preferred
No
Name
CS-7962
Role
alias
Source
TCMBank
Preferred
No
Name
CTK5C5178
Role
alias
Source
TCMBank
Preferred
No
Name
ChemDiv2_003436
Role
alias
Source
TCMBank
Preferred
No
Name
Coumarin, 3,3'-methylenebis(4-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Coumarin, 3,3'-methylenebis[4-hydroxy- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Coumarin,3'-methylenebis[4-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Cuma
Role
alias
Source
TCMBank
Preferred
No
Name
Cumid
Role
alias
Source
TCMBank
Preferred
No
Name
D02TJS
Role
alias
Source
TCMBank
Preferred
No
Name
D03798
Role
alias
Source
TCMBank
Preferred
No
Name
DB00266
Role
alias
Source
TCMBank
Preferred
No
Name
DOBMPNYZJYQDGZ-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_1729
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_21729
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_76296
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID8021729
Role
alias
Source
TCMBank
Preferred
No
Name
Di-(4-hydroxy-3-coumarinyl)methane
Role
alias
Source
TCMBank
Preferred
No
Name
Di-4-hydroxy-3,3'-methylenedicoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
Dicoumarol
Role
alias
Source
TCMBank
Preferred
No
Name
Dicoumarol (INN)
Role
alias
Source
TCMBank
Preferred
No
Name
Dicoumarolum
Role
alias
Source
TCMBank
Preferred
No
Name
Dicoumarolum [INN-Latin]
Role
alias
Source
TCMBank
Preferred
No
Name
Dicoumerol
Role
alias
Source
TCMBank
Preferred
No
Name
Dicuman
Role
alias
Source
TCMBank
Preferred
No
Name
Dicumaol R
Role
alias
Source
TCMBank
Preferred
No
Name
Dicumarine
Role
alias
Source
TCMBank
Preferred
No
Name
Dicumarinum
Role
alias
Source
TCMBank
Preferred
No
Name
Dicumarol (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
Dicumarol [INN-Spanish]
Role
alias
Source
TCMBank
Preferred
No
Name
Dicumarol [USAN:USP]
Role
alias
Source
TCMBank
Preferred
No
Name
Dicumarol [USAN]
Role
alias
Source
TCMBank
Preferred
No
Name
Dicumarol, United States Pharmacopeia (USP) Reference Standard
Role
alias
Source
TCMBank
Preferred
No
Name
Dicumarolo
Role
alias
Source
TCMBank
Preferred
No
Name
Dicumarolo [DCIT]
Role
alias
Source
TCMBank
Preferred
No
Name
Dicumarolum
Role
alias
Source
TCMBank
Preferred
No
Name
Dicumol
Role
alias
Source
TCMBank
Preferred
No
Name
Dikumarol
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_000896
Role
alias
Source
TCMBank
Preferred
No
Name
Dufalone
Role
alias
Source
TCMBank
Preferred
No
Name
Dwukumarol
Role
alias
Source
TCMBank
Preferred
No
Name
Dwukumarol [Polish]
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-632-9
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0624734
Role
alias
Source
TCMBank
Preferred
No
Name
GTPL6808
Role
alias
Source
TCMBank
Preferred
No
Name
H2893
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1378M04
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1570M12
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1920E20
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2091M10
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2097M12
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3714M12
Role
alias
Source
TCMBank
Preferred
No
Name
HMS502M18
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 3223
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N0645
Role
alias
Source
TCMBank
Preferred
No
Name
I14-52299
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_000896
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000896
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000645
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003213
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005781
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001393
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001055
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000645
Role
alias
Source
TCMBank
Preferred
No
Name
Kumoran
Role
alias
Source
TCMBank
Preferred
No
Name
LS-55258
Role
alias
Source
TCMBank
Preferred
No
Name
M0216
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-8095183287
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00006857
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-422-589
Role
alias
Source
TCMBank
Preferred
No
Name
NC 034
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016296-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016296-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016296-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016296-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016296-05
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016296-07
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094650-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094650-02
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000896
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 221570
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 41834
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-17860
Role
alias
Source
TCMBank
Preferred
No
Name
NSC756733
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_150990
Role
alias
Source
TCMBank
Preferred
No
Name
Pharmakon1600-01500239
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick0_000785
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick1_000785
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick2_000785
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000785
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick_90
Role
alias
Source
TCMBank
Preferred
No
Name
SBI-0051343.P003
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL33891
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL33892
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000248
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_002829
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1500239
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000001605
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000001605-1
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000001605-3
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000001605-4
Role
alias
Source
TCMBank
Preferred
No
Name
STK801287
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000144
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000387
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_000508
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000871
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000165
Role
alias
Source
TCMBank
Preferred
No
Name
Temparin
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_110357
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_110357_1
Role
alias
Source
TCMBank
Preferred
No
Name
Trombosan
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-7QID3E7BG7
Role
alias
Source
TCMBank
Preferred
No
Name
VZ31493
Role
alias
Source
TCMBank
Preferred
No
Name
W-203471
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: T66 BOVJ EQ D1- DT66 BOVJ EQ
Role
alias
Source
TCMBank
Preferred
No
Name
Y1603
Role
alias
Source
TCMBank
Preferred
No
Name
Z57170530
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC3869855
Role
alias
Source
TCMBank
Preferred
No
Name
bis-hydroxycoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
s4299
Role
alias
Source
TCMBank
Preferred
No
Name
symmetric dicoumarol analogue, 1
Role
alias
Source
TCMBank
Preferred
No
Name
uncoupler of oxidative respiration
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
紫花地丁Viola yedoensis66-76-2AntitrombosinBaracouminBishydroxycoumarinDicoumaldicoumaroldicumarolmelitoxin2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal2-hydroxy-3-[(2-hydroxy-4-oxochromen-3-yl)methyl]chromen-4-one2H-1-Benzopyran-2-one, 3,3'-methylenebis(4-hydroxy-2H-1-Benzopyran-2-one, 3,3'-methylenebis[4-hydroxy-(9CI)2H-1-Benzopyran-2-one],3'-methylenebis[4-hydroxy-3,2-benzopyrone]3,3''''''''-methylenebis(4-hydroxy-coumarin3,3'-Methyleen-bis(4-hydroxy-cumarine)3,3'-Methyleen-bis(4-hydroxy-cumarine) [Dutch]3,3'-Methylen-bis(4-hydroxy-cumarin)3,3'-Methylen-bis(4-hydroxy-cumarin) [German]3,3'-Methylene-bis(4-hydroxycoumarin), 99%3,3'-Methylene-bis(4-hydroxycoumarine)3,3'-Methylene-bis(4-hydroxycoumarine) [French]3,3'-Methylenebis[4-hydroxy-1,2-benzopyrone]3,3'-Methylenebis[4-hydroxy-2H-1-benzopyran-2-one]3,3'-Metilen-bis(4-idrossi-cumarina)3,3'-Metilen-bis(4-idrossi-cumarina) [Italian]3,3'-methanediylbis(4-hydroxy-2H-chromen-2-one)3,3'-methylenebis(2-hydroxy-4h-chromen-4-one)3,3'-methylenebis(4-hydroxy-2H-chromen-2-one)3,3′ HMS3652P104,4'-Dihydroxy-3,3'-methylene bis coumarin4-hydroxy-3-[(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-2H-chromen-2-one4-hydroxy-3-[(4-hydroxy-2-oxo-chromen-3-yl)methyl]chromen-2-one5-19-06-00682 (Beilstein Handbook Reference)7QID3E7BG7AB00051966_05AC1L19PTAC1Q699QAI3-14546AK325302AKOS000520650AS-19619AcadylAcavylAnathrombaseApekumarolBBL008904BDBM35525BG00665451BG01624449BPBio1_000980BRD-K82236179-001-05-0BRN 0335444BSPBio_000890BSPBio_002173Bio-0616Bis(4-hydroxycoumarin-3-yl)methaneBis-3,3'-(4-hydroxycoumarinyl)methaneBis-3,3'-(4-oxycoumarinyl)ethylacetateC00796C19H12O6CAS-66-76-2CBDivE_003005CCG-34550CCRIS 3713CHEBI:4513CHEMBL1466CHEMBL43154CS-7962CTK5C5178ChemDiv2_003436Coumarin, 3,3'-methylenebis(4-hydroxy-Coumarin, 3,3'-methylenebis[4-hydroxy- (8CI)Coumarin,3'-methylenebis[4-hydroxy-CumaCumidD02TJSD03798DB00266DOBMPNYZJYQDGZ-UHFFFAOYSA-NDSSTox_CID_1729DSSTox_GSID_21729DSSTox_RID_76296DTXSID8021729Di-(4-hydroxy-3-coumarinyl)methaneDi-4-hydroxy-3,3'-methylenedicoumarinDicoumarol (INN)DicoumarolumDicoumarolum [INN-Latin]DicoumerolDicumanDicumaol RDicumarineDicumarinumDicumarol (TN)Dicumarol [INN-Spanish]Dicumarol [USAN:USP]Dicumarol [USAN]Dicumarol, United States Pharmacopeia (USP) Reference StandardDicumaroloDicumarolo [DCIT]DicumarolumDicumolDikumarolDivK1c_000896DufaloneDwukumarolDwukumarol [Polish]EINECS 200-632-9FT-0624734GTPL6808H2893HMS1378M04HMS1570M12HMS1920E20HMS2091M10HMS2097M12HMS3714M12HMS502M18HSDB 3223HY-N0645I14-52299IDI1_000896KBio1_000896KBio2_000645KBio2_003213KBio2_005781KBio3_001393KBioGR_001055KBioSS_000645KumoranLS-55258M0216MCULE-8095183287MFCD00006857MolPort-000-422-589NC 034NCGC00016296-01NCGC00016296-02NCGC00016296-03NCGC00016296-04NCGC00016296-05NCGC00016296-07NCGC00094650-01NCGC00094650-02NINDS_000896NSC 221570NSC 41834NSC-17860NSC756733Oprea1_150990Pharmakon1600-01500239Prestwick0_000785Prestwick1_000785Prestwick2_000785Prestwick3_000785Prestwick_90SBI-0051343.P003SCHEMBL33891SCHEMBL33892SPBio_000248SPBio_002829SPECTRUM1500239SR-05000001605SR-05000001605-1SR-05000001605-3SR-05000001605-4STK801287Spectrum2_000144Spectrum3_000387Spectrum4_000508Spectrum5_000871Spectrum_000165TemparinTox21_110357Tox21_110357_1TrombosanUNII-7QID3E7BG7VZ31493W-203471WLN: T66 BOVJ EQ D1- DT66 BOVJ EQY1603Z57170530ZINC3869855bis-hydroxycoumarins4299symmetric dicoumarol analogue, 1uncoupler of oxidative respiration
Cross References
Trusted external identifiers retained for this final record.
Hit
C0017
Herb
HBIN023694HBIN023695
Npass
NPC229113
Tcmid
5439
Sym Map
SMIT15044
Tcm Id
13981494013977139781397913980139821905419055
Pub Chem
54676038
Tcmbank
TCMBANKIN001490TCMBANKIN058365
Etcm Ingredient
Dicoumarin
Itcmdb Generated
ITX-INGREDIENT-5C5B8F7B52FAITX-INGREDIENT-EEB2A10BD5D2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.25366
Jx
1.64866
Jy
1.73053
Bic
0.61998
Cic
1.39019
Phi
3.66855
Sic
0.70063
Log D
3.581
Sc 0
25
Sc 1
28
Sc 2
41
Type
Other ingredients
Alog P
3.719
Chi 0
17.5517
Chi 1
12.0585
Chi 2
11.1244
In Ch I
InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
Mol Wt
336.299
Pmi X
100.783
Energy
49.24
Sc 3 C
10
Sc 3 P
58
Smiles
c12c(C(=O)C(C([H])([H])C(C(=O)c3c(c([H])c([H])c([H])c3[H])O4)=C4O[H])=C(O[H])O1)c([H])c([H])c([H])c2[H]
Zagreb
138
37 Flag
37
Chi 3 C
1.73396
Chi 3 P
9.99233
Chi V 0
12.8533
Chi V 1
7.53376
Chi V 2
5.59887
C Count
19
Kappa 1
18.3673
Kappa 2
7.55264
Kappa 3
3.45303
Mol Log P
2.901400000000002
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
87.041
Chi 3 Ch
0
Dipole X
2.46809
Dipole Y
-0.00677
Dipole Z
0.05622
Iac Mean
1.44621
In Ch Ikey
DOBMPNYZJYQDGZ-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
紫花地丁
Admet Bbb
-0.493
Chi V 3 C
0.63231
Chi V 3 P
4.09468
Es Sum D O
25.211
Es Sum T N
0
E Adj Equ
378.974
E Adj Mag
521.319
Hba Count
4
Hbd Count
0
Iac Total
53.5098
Jurs Rasa
0.6589
Jurs Rncg
0.15265
Jurs Rncs
4.77597
Jurs Rpcg
0.1622
Jurs Rpcs
1.25364
Jurs Rpsa
0.34109
Jurs Sasa
500.716
Jurs Tasa
329.925
Jurs Tpsa
170.791
Num Atoms
25
Num Bonds
28
Num Rings
4
Shadow Xy
86.2275
Shadow Xz
61.1632
Shadow Yz
27.8369
Shadow Nu
3.12548
V Adj Equ
271.958
V Adj Mag
325.212
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/紫花地丁/structure/dicoumarin.mol2
Chi V 3 Ch
0
Dipole Mag
2.46874
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
20.129
Es Sum Ss O
10.508
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.6174
Kappa 2 Am
5.87252
Kappa 3 Am
2.53539
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
12.926
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.034
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.336
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
-358.215
Jurs Dpsa 3
72.9011
Jurs Fnsa 1
0.8577
Jurs Fnsa 2
-1.91365
Jurs Fnsa 3
-0.13092
Jurs Fpsa 1
0.14229
Jurs Fpsa 2
0.17218
Jurs Fpsa 3
0.01467
Jurs Pnsa 1
429.466
Jurs Pnsa 2
-958.193
Jurs Pnsa 3
-65.5518
Jurs Ppsa 1
71.2502
Jurs Ppsa 3
7.34925
Jurs Wnsa 1
215.04
Jurs Wnsa 2
-479.782
Jurs Wnsa 3
-32.8228
Jurs Wpsa 1
35.6761
Jurs Wpsa 3
3.67988
Num Pi Bonds
0
Tcm Name En
Viola yedoensis
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
94.092
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.308
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
2
Admet Alog P98
3.72
Admet Ext Ppb
14.7913
Drug Likeness
0.546
Es Count Aa Ch
8
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
6
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
6
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
22
Organic Count
25
Rad Of Gyration
4.17403
Shadow Xyfrac
0.75813
Shadow Xzfrac
0.72701
Shadow Yzfrac
0.76495
Strain Energy
46.11
Es Count Ss Ch2
1
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
336.063
Molecular Sasa
502.288
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.2156
Shadow Ylength
7.01406
Shadow Zlength
5.18816
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O
Molecular Savol
449.193
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.51533
Admet Solubility
-4.826
Canonical Smiles
C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O
Herb Alias Names
dicumaroldicoumarol66-76-2Bishydroxycoumarinmelitoxinbis-hydroxycoumarinAntitrombosinBaracouminDicoumal
Minimized Energy
3.13
Molecular Weight
336.060
Molecular Volume
242.84
Molecular Weight
336.295
Molecule Formula
C19H12O6
Num Macro Chains
0
Molecular Formula
C19H12O6
Molecular Formula
C19H12O6
Molecular Formula
C19H12O6
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
153.394
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.526
Admet Ext Hepatotoxic
0.44853
Admet Unknown Alog P98
0
Molecular Surface Area
300.66
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
93.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.305
Admet Ext Ppb Applicability#Md
9.11065
Fda Maximum Daily Dose (Fdamdd)
0.008
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.0579
Admet Ext Ppb Applicability#Mdpvalue
0.994775
Molecular Fractional Polar Surface Area
0.309
Admet Ext Hepatotoxic Applicability#Md
10.6644
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.10742
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.017046
Quantitative Estimate Of Drug Likeness（Qed）
0.584