Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 10Target: 12Links: 34
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18630
- Core Entity Id
- 23885
- Source Entity Count
- 1
- Preferred Name
- Esculetin
- Name En
- Pubchem Id
- 5281416
- Smiles Canonical
- O=c1ccc2cc(O)c(O)cc2o1
- Molecular Formula
- C9H6O4
- Molecular Weight
- 178.1430
- Inchikey
- ILEDWLMCKZNDJK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
- Isomeric Smiles
- C1=CC(=O)OC2=CC(=C(C=C21)O)O
- Cas Id
- 305-01-1
- Ob Score
- 22.9689
- Mol Logp
- 1.2042
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4690
- Polar Surface Area
- 66.7600
- Molecular Volume
- 123.8200
- Alogp
- 1.4150
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Esculetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Esculetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Esculetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
esculetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
蒲公英
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Taraxacum mongolicum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dandelion
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
305-01-1
Role
alias
Source
HERB_v2
Preferred
No
Name
305-01-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-DIHYDROXYCOUMARIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-DIHYDROXYCOUMARIN
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dihydroxy-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dihydroxy-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aesculetin
Role
alias
Source
HERB_v2
Preferred
No
Name
Aesculetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cichorigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cichorigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Cichoriin aglucon
Role
alias
Source
HERB_v2
Preferred
No
Name
Cichoriin aglucon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Esculatin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Esculatin
Role
alias
Source
HERB_v2
Preferred
No
Name
Esculetol
Role
alias
Source
HERB_v2
Preferred
No
Name
Esculetol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Esculin aglucon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Esculin aglucon
Role
alias
Source
HERB_v2
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
秦皮;避汗草;藏茄;梣皮;花白蜡树;黄果茄;菊苣;狼杷草;千金子;日本七叶树;蝎尾菊;伊沃斯景天;英国欧石南
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CEN PI; Fraxinus; HUA BAI LA SHU; HUANG GUO QIE; JU QU; LANG PA CAO; LI MENG ; PI HAN CAO; QIAN JIN ZI; RI BEN QI YE SHU; XI LA GANG LI; XIE WEI JU; YI WO SI JING TIAN; YING GUO OU SHI NAN; ZANG QIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bur Beggarticks; Caper Euphorbia Seed; Common Chicory; Cornish Heath; Daghestan SweetcIover; FIowering Ash; Fraxinus rhinchophylla; Japanese Buckeye ; Largeleaf Chinese Ash Bark ; Lemonlike Citrus ; Linear Koelpinia ; Tangut Anisodus ; Yellowfruit Nightshade
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
千金子;升麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cimicifuga foetida
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Euphorbia lathyris L;Rhizoma Cimicifugae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3.泻下药(13-13);1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
purgative medicinal;exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.峻下逐水药(7-7);2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
drastic (purgative) water-expelling medicinal;wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
2,6-Dihydroxy-7H-chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
246573_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-BENZOPYRAN-2-ONE,6,7-DIHYDROXY
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 6,7-dihydroxy- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
3.05E+13
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-0872
Role
alias
Source
TCMBank
Preferred
No
Name
5-18-03-00202 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-Dihydroxy-2-benzopyrone
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-Dihydroxy-2H-1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-Dihydroxycoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-Dihydroxycoumarin, 8CI
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-Dihydroxycoumarin, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-bis(oxidanyl)chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-dihydroxy-1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-dihydroxy-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-dihydroxy-2H-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-dihydroxychromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7H-1-Benzopyran-7-one, 2,6-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
91753-33-2
Role
alias
Source
TCMBank
Preferred
No
Name
A820407
Role
alias
Source
TCMBank
Preferred
No
Name
AB0010898
Role
alias
Source
TCMBank
Preferred
No
Name
AB00489955
Role
alias
Source
TCMBank
Preferred
No
Name
AC-18400
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQYFH
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q7980
Role
alias
Source
TCMBank
Preferred
No
Name
ACM305356
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-20luwt
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-014709
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-09788
Role
alias
Source
TCMBank
Preferred
No
Name
AK114506
Role
alias
Source
TCMBank
Preferred
No
Name
AK591206
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000276955
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030559695
Role
alias
Source
TCMBank
Preferred
No
Name
ALBB-023362
Role
alias
Source
TCMBank
Preferred
No
Name
AN-44203
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-43483
Role
alias
Source
TCMBank
Preferred
No
Name
AS-11863
Role
alias
Source
TCMBank
Preferred
No
Name
AX8020100
Role
alias
Source
TCMBank
Preferred
No
Name
Aesculetin (cichorigenin
Role
alias
Source
TCMBank
Preferred
No
Name
Asculetine
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM34571
Role
alias
Source
TCMBank
Preferred
No
Name
BG01504928
Role
alias
Source
TCMBank
Preferred
No
Name
BIB6051
Role
alias
Source
TCMBank
Preferred
No
Name
BN0888
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_000968
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K58149231-001-06-9
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0152788
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_000880
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002364
Role
alias
Source
TCMBank
Preferred
No
Name
Bio-0588
Role
alias
Source
TCMBank
Preferred
No
Name
C-06350
Role
alias
Source
TCMBank
Preferred
No
Name
C09263
Role
alias
Source
TCMBank
Preferred
No
Name
C9H6O4
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-305-01-1
Role
alias
Source
TCMBank
Preferred
No
Name
CC-22332
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-38509
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 7065
Role
alias
Source
TCMBank
Preferred
No
Name
CD-051
Role
alias
Source
TCMBank
Preferred
No
Name
CE0046
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:490095
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL244743
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-00486
Role
alias
Source
TCMBank
Preferred
No
Name
CTK3G3670
Role
alias
Source
TCMBank
Preferred
No
Name
Cichoriin aglycon
Role
alias
Source
TCMBank
Preferred
No
Name
Coumarin, 6,7-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Coumarin, 6,7-dihydroxy- Esculetin
Role
alias
Source
TCMBank
Preferred
No
Name
D0YZ5G
Role
alias
Source
TCMBank
Preferred
No
Name
DB-014626
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID3075383
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006430
Role
alias
Source
TCMBank
Preferred
No
Name
E-3400
Role
alias
Source
TCMBank
Preferred
No
Name
E-3401
Role
alias
Source
TCMBank
Preferred
No
Name
E0386
Role
alias
Source
TCMBank
Preferred
No
Name
EBD2197580
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 206-161-5
Role
alias
Source
TCMBank
Preferred
No
Name
Esculetin, European Pharmacopoeia (EP) Reference Standard
Role
alias
Source
TCMBank
Preferred
No
Name
Esculetin, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Esculin aglycon
Role
alias
Source
TCMBank
Preferred
No
Name
FCH1117729
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0620854
Role
alias
Source
TCMBank
Preferred
No
Name
GTPL5180
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1570L22
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1921M14
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2097L22
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2233G24
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3373K09
Role
alias
Source
TCMBank
Preferred
No
Name
I14-1622
Role
alias
Source
TCMBank
Preferred
No
Name
ILEDWLMCKZNDJK-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11
Role
alias
Source
TCMBank
Preferred
No
Name
J10146
Role
alias
Source
TCMBank
Preferred
No
Name
Jsp005751
Role
alias
Source
TCMBank
Preferred
No
Name
KB-50565
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001374
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001646
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004214
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006782
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001584
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002416
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001646
Role
alias
Source
TCMBank
Preferred
No
Name
KS-0000017Z
Role
alias
Source
TCMBank
Preferred
No
Name
KSC-11-243-1
Role
alias
Source
TCMBank
Preferred
No
Name
KSC148K7L
Role
alias
Source
TCMBank
Preferred
No
Name
KUC108669N
Role
alias
Source
TCMBank
Preferred
No
Name
LS-55161
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-4460039316
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00006874
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000069479
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-709-311
Role
alias
Source
TCMBank
Preferred
No
Name
N1764
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016425-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016425-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016425-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016425-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016425-05
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016425-06
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094873-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094873-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_002119
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-26428
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_719746
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick0_000940
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick1_000940
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick2_000940
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000940
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-013104
Role
alias
Source
TCMBank
Preferred
No
Name
SC-45867
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL24641
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066669.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SM2XD6V944
Role
alias
Source
TCMBank
Preferred
No
Name
SMP2_000093
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000059055
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000432
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_003049
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1500899
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000721907
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000721907-2
Role
alias
Source
TCMBank
Preferred
No
Name
ST079379
Role
alias
Source
TCMBank
Preferred
No
Name
ST24044991
Role
alias
Source
TCMBank
Preferred
No
Name
ST5306833
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000334
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000586
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000752
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001886
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000512
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001166
Role
alias
Source
TCMBank
Preferred
No
Name
TR-013104
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-SM2XD6V944
Role
alias
Source
TCMBank
Preferred
No
Name
W-2566
Role
alias
Source
TCMBank
Preferred
No
Name
ZB002263
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00057908
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC57908
Role
alias
Source
TCMBank
Preferred
No
Name
ZX-AFC000486
Role
alias
Source
TCMBank
Preferred
No
Name
ZX-AN021876
Role
alias
Source
TCMBank
Preferred
No
Name
bmse000986
Role
alias
Source
TCMBank
Preferred
No
Name
cid_5281416
Role
alias
Source
TCMBank
Preferred
No
Name
s4711
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
蒲公英Taraxacum mongolicumDandelion305-01-16,7-DIHYDROXYCOUMARIN6,7-Dihydroxy-2H-chromen-2-oneAesculetinCichorigeninCichoriin agluconEsculatinEsculetolEsculin aglucon2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal秦皮;避汗草;藏茄;梣皮;花白蜡树;黄果茄;菊苣;狼杷草;千金子;日本七叶树;蝎尾菊;伊沃斯景天;英国欧石南CEN PI; Fraxinus; HUA BAI LA SHU; HUANG GUO QIE; JU QU; LANG PA CAO; LI MENG ; PI HAN CAO; QIAN JIN ZI; RI BEN QI YE SHU; XI LA GANG LI; XIE WEI JU; YI WO SI JING TIAN; YING GUO OU SHI NAN; ZANG QIEBur Beggarticks; Caper Euphorbia Seed; Common Chicory; Cornish Heath; Daghestan SweetcIover; FIowering Ash; Fraxinus rhinchophylla; Japanese Buckeye ; Largeleaf Chinese Ash Bark ; Lemonlike Citrus ; Linear Koelpinia ; Tangut Anisodus ; Yellowfruit Nightshade2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal千金子;升麻Cimicifuga foetidaEuphorbia lathyris L;Rhizoma Cimicifugae3.泻下药(13-13);1.解表药(28-28)purgative medicinal;exterior-releasing medicinal3.峻下逐水药(7-7);2.发散风热药(12-12)drastic (purgative) water-expelling medicinal;wind-heat dispersing2,6-Dihydroxy-7H-chromen-7-one246573_ALDRICH2H-1-BENZOPYRAN-2-ONE,6,7-DIHYDROXY2H-1-Benzopyran-2-one, 6,7-dihydroxy- (9CI)3.05E+134CN-08725-18-03-00202 (Beilstein Handbook Reference)6,7-Dihydroxy-2-benzopyrone6,7-Dihydroxy-2H-1-benzopyran-2-one6,7-Dihydroxycoumarin, 8CI6,7-Dihydroxycoumarin, 98%6,7-bis(oxidanyl)chromen-2-one6,7-dihydroxy-1-benzopyran-2-one6,7-dihydroxy-2-chromenone6,7-dihydroxychromen-2-one7H-1-Benzopyran-7-one, 2,6-dihydroxy-91753-33-2A820407AB0010898AB00489955AC-18400AC1NQYFHAC1Q7980ACM305356ACMC-20luwtAIDS-014709AJ-09788AK114506AK591206AKOS000276955AKOS030559695ALBB-023362AN-44203ANW-43483AS-11863AX8020100Aesculetin (cichorigeninAsculetineBDBM34571BG01504928BIB6051BN0888BPBio1_000968BRD-K58149231-001-06-9BRN 0152788BSPBio_000880BSPBio_002364Bio-0588C-06350C09263C9H6O4CAS-305-01-1CC-22332CCG-38509CCRIS 7065CD-051CE0046CHEBI:490095CHEMBL244743CJ-00486CTK3G3670Cichoriin aglyconCoumarin, 6,7-dihydroxy-Coumarin, 6,7-dihydroxy- EsculetinD0YZ5GDB-014626DTXSID3075383DivK1c_006430E-3400E-3401E0386EBD2197580EINECS 206-161-5Esculetin, European Pharmacopoeia (EP) Reference StandardEsculetin, analytical standardEsculin aglyconFCH1117729FT-0620854GTPL5180HMS1570L22HMS1921M14HMS2097L22HMS2233G24HMS3373K09I14-1622ILEDWLMCKZNDJK-UHFFFAOYSA-NInChI=1/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11J10146Jsp005751KB-50565KBio1_001374KBio2_001646KBio2_004214KBio2_006782KBio3_001584KBioGR_002416KBioSS_001646KS-0000017ZKSC-11-243-1KSC148K7LKUC108669NLS-55161MCULE-4460039316MFCD00006874MLS000069479MolPort-000-709-311N1764NCGC00016425-01NCGC00016425-02NCGC00016425-03NCGC00016425-04NCGC00016425-05NCGC00016425-06NCGC00094873-01NCGC00094873-02NCI60_002119NSC-26428Oprea1_719746Prestwick0_000940Prestwick1_000940Prestwick2_000940Prestwick3_000940RTR-013104SC-45867SCHEMBL24641SDCCGMLS-0066669.P001SM2XD6V944SMP2_000093SMR000059055SPBio_000432SPBio_003049SPECTRUM1500899SR-01000721907SR-01000721907-2ST079379ST24044991ST5306833SpecPlus_000334Spectrum2_000586Spectrum3_000752Spectrum4_001886Spectrum5_000512Spectrum_001166TR-013104UNII-SM2XD6V944W-2566ZB002263ZINC00057908ZINC57908ZX-AFC000486ZX-AN021876bmse000986cid_5281416s4711
Cross References
Trusted external identifiers retained for this final record.
Cas
305-01-1
Hit
C0053
Herb
HBIN025796HBIN012072HBIN014759
Npass
NPC137949
Tcmid
23080409204092142481663
Tcmsp
MOL003837
Sym Map
SMIT00192SMIT14182
Tcm Id
1368145041056510566128591286012861128621368218149188601886119999209832098422573
Pub Chem
5281416
Tcmbank
TCMBANKIN042907TCMBANKIN054262TCMBANKIN056479TCMBANKIN058272
Itcmdb Generated
ITX-INGREDIENT-4A16F37D5093ITX-INGREDIENT-25DFC3A4A1C5ITX-INGREDIENT-A7D8C65E2EEF
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08505
Jx
2.48053
Jy
2.61283
Bic
0.72624
Cic
0.61538
Phi
1.73369
Sic
0.83369
Log D
1.357
Sc 0
13
Sc 1
14
Sc 2
20
Type
Blood ingredients,Other ingredients
Alog P
1.415
Chi 0
9.42228
Chi 1
6.1647
Chi 2
5.86435
In Ch I
InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
Mol Wt
178.143
Pmi X
35.6494
Cas Id
305-01-1
Energy
17.79
Sc 3 C
5
Sc 3 P
25
Smiles
c1(c(c([H])c(C([H])=C([H])C(=O)O2)c2c1[H])O[H])O[H]
Zagreb
68
37 Flag
37
Chi 3 C
1.09341
Chi 3 P
4.72251
Chi V 0
6.52032
Chi V 1
3.62497
Chi V 2
2.63317
C Count
9
Kappa 1
9.55102
Kappa 2
3.63
Kappa 3
1.91999
Mol Log P
1.2042
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
45.011
Chi 3 Ch
0
Dipole X
0.2079
Dipole Y
5.5096
Dipole Z
0.00068
Iac Mean
1.50902
In Ch Ikey
ILEDWLMCKZNDJK-UHFFFAOYSA-N
Is Chiral
0
Ob Score
22.9688895822.969
Suppress
0
Tcm Name
蒲公英
Admet Bbb
-0.79
Chi V 3 C
0.31947
Chi V 3 P
1.7165
Es Sum D O
10.768
Es Sum T N
0
E Adj Equ
143.083
E Adj Mag
212.877
Hba Count
2
Hbd Count
2
Iac Total
28.6715
Jurs Rasa
0.45871
Jurs Rncg
0.27194
Jurs Rncs
12.7624
Jurs Rpcg
0.4727
Jurs Rpcs
4.45262
Jurs Rpsa
0.54128
Jurs Sasa
317.493
Jurs Tasa
145.64
Jurs Tpsa
171.853
Num Atoms
13
Num Bonds
14
Num Rings
2
Shadow Xy
48.9751
Shadow Xz
28.2341
Shadow Yz
17.2756
Shadow Nu
3.04797
Tcm Name2
Taraxacum mongolicum
V Adj Equ
109.466
V Adj Mag
134.606
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/蒲公英/Taraxacum mongolicum/Structure/esculetin.mol2
Reference
658, 661
Chi V 3 Ch
0
Dipole Mag
5.51352
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
18.212
Es Sum Ss O
4.77
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.12392
Kappa 2 Am
2.77428
Kappa 3 Am
1.37707
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
2.527
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.278
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.763
Es Sum Dss C
-0.489
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
-124.272
Jurs Dpsa 3
59.1153
Jurs Fnsa 1
0.6957
Jurs Fnsa 2
-0.91619
Jurs Fnsa 3
-0.16911
Jurs Fpsa 1
0.30429
Jurs Fpsa 2
0.18697
Jurs Fpsa 3
0.01709
Jurs Pnsa 1
220.883
Jurs Pnsa 2
-290.884
Jurs Pnsa 3
-53.6882
Jurs Ppsa 1
96.6105
Jurs Ppsa 3
5.4272
Jurs Wnsa 1
70.1289
Jurs Wnsa 2
-92.3538
Jurs Wnsa 3
-17.0456
Jurs Wpsa 1
30.6732
Jurs Wpsa 3
1.7231
Num Pi Bonds
0
Tcm Name En
Dandelion
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
67.861
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
1.415
Admet Ext Ppb
-6.47719
Drug Likeness
0.469
Es Count Aa Ch
2
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
2
Es Count Dss C
1
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
4
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
11
Organic Count
13
Rad Of Gyration
2.20873
Shadow Xyfrac
0.72027
Shadow Xzfrac
0.80128
Shadow Yzfrac
0.77441
Strain Energy
18.54
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
178.027
Molecular Sasa
327.409
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.3634
Shadow Ylength
6.56105
Shadow Zlength
3.40007
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=O)OC2=CC(=C(C=C21)O)O
Molecular Savol
294.341
Molecule Weight
178.15
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.11274
Admet Solubility
-1.769
Canonical Smiles
C1=CC(=O)OC2=CC(=C(C=C21)O)O
Herb Alias Names
305-01-16,7-DIHYDROXYCOUMARINAesculetin6,7-Dihydroxy-2H-chromen-2-oneCichorigeninEsculetolCichoriin agluconEsculatinEsculin aglucon
Minimized Energy
-0.75
Molecular Volume
123.82
Molecular Weight
178.142
Molecule Formula
C9H6O4
Num Macro Chains
0
Molecular Formula
C9H6O4
Molecular Formula
C9H6O4
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
13
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.165
Admet Ext Hepatotoxic
-1.65299
Admet Unknown Alog P98
0
Molecular Surface Area
162.19
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.368
Admet Ext Ppb Applicability#Md
11.3418
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.5521
Admet Ext Ppb Applicability#Mdpvalue
0.316656
Molecular Fractional Polar Surface Area
0.411
Admet Ext Hepatotoxic Applicability#Md
9.60021
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000864
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.195732