Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 4Target: 12Links: 28
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32846
- Core Entity Id
- 39703
- Source Entity Count
- 1
- Preferred Name
- Scoparone
- Name En
- Pubchem Id
- 8417
- Smiles Canonical
- COc1cc2ccc(=O)oc2cc1OC
- Molecular Formula
- C11H10O4
- Molecular Weight
- 206.1970
- Inchikey
- GUAFOGOEJLSQBT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3
- Isomeric Smiles
- COC1=C(C=C2C(=C1)C=CC(=O)O2)OC
- Cas Id
- 120-08-1
- Ob Score
- 74.7550
- Mol Logp
- 1.8102
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7030
- Polar Surface Area
- 44.7600
- Molecular Volume
- 157.4300
- Alogp
- 1.8660
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Scoparone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Scoparone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Scoparone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Scoparone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
连翘;黄蒿;叠鞘石斛;葛根;茵陈蒿;密花石斛;入地金牛(两面针);木橘;黄花蒿;北美鹅掌楸;野花椒叶;库若龙胆;广金茜草;日本黄柏;台湾芙蓉;刺花椒;龙眼独活;青椒;三宝柑;木柴胡;聚花石斛;菊花石斛;楤木;假连翘;小夏密柑;短棒石斛;卡塔芙
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIAN QIAO;HUANG HAO;DIE QIAO SHI HU;GE GEN;YIN CHEN HAO;MI HUA SHI HU;RU DI JIN NIU;MU(4) JU;MU JU II;Citrus medica var. etrog;HUANG HUA HAO;BEI MEI E ZHANG QIU;YE HUA JIAO YE;KU RUO LONG DAN;GUANG JING QIAN CAO;RI BEN HUANG BAI;TAI WAN FU RONG;CI HUA JIAO;LONG YAN DU HUO;LONG DAN DU HUO;Occurs in many plants;QING JIAO;Citrus sulcata;MU CHAI HU;JU HUA SHI HU;CONG MU;JIA LIAN QIAO;Citrus tamurana;DUAN BANG SHI HU;Cedrelopsis grevei
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Weeping Forsythia;Virgate Wormwood;Denne Denrdobium;Lobed Kudzuvine Root;Capillary Wormwood;Denseflower Dendrobium;Shinyleaf Pricklyash;Sepiaria;Sweet Wormwood;Yellow Poplar;Flatspine Pricklyash Leaf;Kuroo Gentian*;Wallich Madder;Japan Corktree*;Taiwan Hibiscus ;Acanthoid Pricklyash*;Farges Aralia;Peppertree Pricklyash;Fruticose Thorowax*;Thyrseflower Dendrobium;Japanese Aralia;Creeping Skyflower;Hairstalk Denrdobium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
120-08-1
Role
alias
Source
HERB_v2
Preferred
No
Name
120-08-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-DIMETHOXYCOUMARIN
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-DIMETHOXYCOUMARIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-Dimethoxy-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dimethoxy-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-Dimethylesculetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-Dimethylesculetin
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-dimethoxychromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-dimethoxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Aesculetin dimethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aesculetin dimethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Escoparone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Escoparone
Role
alias
Source
HERB_v2
Preferred
No
Name
Esculetin dimethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Esculetin dimethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Scoparon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Scoparon
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dimethoxycoumarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6,7-dimethoxycoumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
120S081
Role
alias
Source
TCMBank
Preferred
No
Name
254886_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one,6,7-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
5-18-03-00204 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
6, 7-dimethoxycoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-Dimethoxy-2-benzopyrone
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-Dimethoxy-2H-chromen-2-one #
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-Dimethoxy-Benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-Dimethoxy-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-Dimethoxycoumarin, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-Dimethoxycoumarine
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-Dimethylcoumarine
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-dimethoxy-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-dimethoxy-2h-1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
AB0019685
Role
alias
Source
TCMBank
Preferred
No
Name
AB3000014
Role
alias
Source
TCMBank
Preferred
No
Name
AC-11197
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1QYE
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-20am0m
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_002079
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS026315
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000277541
Role
alias
Source
TCMBank
Preferred
No
Name
AM20020282
Role
alias
Source
TCMBank
Preferred
No
Name
AN-43331
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50361374
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K16835051-001-01-2
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K16835051-001-02-0
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0169572
Role
alias
Source
TCMBank
Preferred
No
Name
Benzopyran-2-one, 6,7-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzopyran-2-one, 6,7-dimethoxy- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Bio-0192
Role
alias
Source
TCMBank
Preferred
No
Name
C-10265
Role
alias
Source
TCMBank
Preferred
No
Name
C09311
Role
alias
Source
TCMBank
Preferred
No
Name
C11H10O4
Role
alias
Source
TCMBank
Preferred
No
Name
CC-22351
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-41207
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:9055
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL325864
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-00079
Role
alias
Source
TCMBank
Preferred
No
Name
Coumarin, 6,7-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID10152640
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl esculetin
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethylaesculetin
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-369-0
Role
alias
Source
TCMBank
Preferred
No
Name
Esculetin 6,7-dimethyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0603321
Role
alias
Source
TCMBank
Preferred
No
Name
GUAFOGOEJLSQBT-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
H5841PDT4Y
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1529I17
Role
alias
Source
TCMBank
Preferred
No
Name
I14-17932
Role
alias
Source
TCMBank
Preferred
No
Name
IN1101
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000W5Q
Role
alias
Source
TCMBank
Preferred
No
Name
KSC241M7T
Role
alias
Source
TCMBank
Preferred
No
Name
LS-55182
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-1591753422
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001422
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00006871
Role
alias
Source
TCMBank
Preferred
No
Name
Maybridge4_003009
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-881-854
Role
alias
Source
TCMBank
Preferred
No
Name
N2328
Role
alias
Source
TCMBank
Preferred
No
Name
OR345015
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem13307
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100099
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-003340
Role
alias
Source
TCMBank
Preferred
No
Name
SC-46088
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL240777
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000631300-1
Role
alias
Source
TCMBank
Preferred
No
Name
ST50319943
Role
alias
Source
TCMBank
Preferred
No
Name
ST5319943
Role
alias
Source
TCMBank
Preferred
No
Name
Scoparin?
Role
alias
Source
TCMBank
Preferred
No
Name
Scopoletin methyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
TR-003340
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-H5841PDT4Y
Role
alias
Source
TCMBank
Preferred
No
Name
W-1779
Role
alias
Source
TCMBank
Preferred
No
Name
ZB000476
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00002067
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC2067
Role
alias
Source
TCMBank
Preferred
No
Name
o,o-Dimethylesculetin
Role
alias
Source
TCMBank
Preferred
No
Name
o-Methylisoscopoletin
Role
alias
Source
TCMBank
Preferred
No
Name
o-Methylscopoletin
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-dimethylescaletin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
茵陈
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia capillaries
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Virgate wormwood herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
scoparone
Role
alias
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.利水退黄药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
连翘;黄蒿;叠鞘石斛;葛根;茵陈蒿;密花石斛;入地金牛(两面针);木橘;黄花蒿;北美鹅掌楸;野花椒叶;库若龙胆;广金茜草;日本黄柏;台湾芙蓉;刺花椒;龙眼独活;青椒;三宝柑;木柴胡;聚花石斛;菊花石斛;楤木;假连翘;小夏密柑;短棒石斛;卡塔芙LIAN QIAO;HUANG HAO;DIE QIAO SHI HU;GE GEN;YIN CHEN HAO;MI HUA SHI HU;RU DI JIN NIU;MU(4) JU;MU JU II;Citrus medica var. etrog;HUANG HUA HAO;BEI MEI E ZHANG QIU;YE HUA JIAO YE;KU RUO LONG DAN;GUANG JING QIAN CAO;RI BEN HUANG BAI;TAI WAN FU RONG;CI HUA JIAO;LONG YAN DU HUO;LONG DAN DU HUO;Occurs in many plants;QING JIAO;Citrus sulcata;MU CHAI HU;JU HUA SHI HU;CONG MU;JIA LIAN QIAO;Citrus tamurana;DUAN BANG SHI HU;Cedrelopsis greveiWeeping Forsythia;Virgate Wormwood;Denne Denrdobium;Lobed Kudzuvine Root;Capillary Wormwood;Denseflower Dendrobium;Shinyleaf Pricklyash;Sepiaria;Sweet Wormwood;Yellow Poplar;Flatspine Pricklyash Leaf;Kuroo Gentian*;Wallich Madder;Japan Corktree*;Taiwan Hibiscus ;Acanthoid Pricklyash*;Farges Aralia;Peppertree Pricklyash;Fruticose Thorowax*;Thyrseflower Dendrobium;Japanese Aralia;Creeping Skyflower;Hairstalk Denrdobium120-08-16,7-DIMETHOXYCOUMARIN6,7-Dimethoxy-2H-chromen-2-one6,7-Dimethylesculetin6,7-dimethoxychromen-2-oneAesculetin dimethyl etherEscoparoneEsculetin dimethyl etherScoparon120S081254886_ALDRICH2H-1-Benzopyran-2-one,6,7-dimethoxy-5-18-03-00204 (Beilstein Handbook Reference)6, 7-dimethoxycoumarin6,7-Dimethoxy-2-benzopyrone6,7-Dimethoxy-2H-chromen-2-one #6,7-Dimethoxy-Benzopyran-2-one6,7-Dimethoxy-chromen-2-one6,7-Dimethoxycoumarin, 98%6,7-Dimethoxycoumarine6,7-Dimethylcoumarine6,7-dimethoxy-2-chromenone6,7-dimethoxy-2h-1-benzopyran-2-oneAB0019685AB3000014AC-11197AC1L1QYEACMC-20am0mACon1_002079AIDS026315AKOS000277541AM20020282AN-43331BDBM50361374BRD-K16835051-001-01-2BRD-K16835051-001-02-0BRN 0169572Benzopyran-2-one, 6,7-dimethoxy-Benzopyran-2-one, 6,7-dimethoxy- (9CI)Bio-0192C-10265C09311C11H10O4CC-22351CCG-41207CHEBI:9055CHEMBL325864CJ-00079Coumarin, 6,7-dimethoxy-DTXSID10152640Dimethyl esculetinDimethylaesculetinEINECS 204-369-0Esculetin 6,7-dimethyl etherFT-0603321GUAFOGOEJLSQBT-UHFFFAOYSA-NH5841PDT4YHMS1529I17I14-17932IN1101KS-00000W5QKSC241M7TLS-55182MCULE-1591753422MEGxp0_001422MFCD00006871Maybridge4_003009MolPort-000-881-854N2328OR345015PubChem13307Q-100099RTR-003340SC-46088SCHEMBL240777SR-01000631300-1ST50319943ST5319943Scoparin?Scopoletin methyl etherTR-003340UNII-H5841PDT4YW-1779ZB000476ZINC00002067ZINC2067o,o-Dimethylesculetino-Methylisoscopoletino-Methylscopoletin6,7-dimethylescaletin茵陈Artemisia capillariesVirgate wormwood herb4.利水渗湿药(27-27)dampness-resolving medicinal3.利水退黄药(5-5)water-draining and anti-icteric medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
120-08-1
Hit
C0391
Herb
HBIN043437HBIN012080
Npass
NPC240722
Tcmid
19525242534040741181419446202
Tcmsp
MOL001999
Sym Map
SMIT00135SMIT02466
Tcm Id
116176341156611567115681156911570154931549417071170721707317074206622388624372
Pub Chem
8417
Tcmbank
TCMBANKIN052950TCMBANKIN061529TCMBANKIN057496
Etcm Ingredient
6,7-dimethylescaletin
Itcmdb Generated
ITX-INGREDIENT-FA50C94A4196ITX-INGREDIENT-0CE6CAC8D491ITX-INGREDIENT-BD1195FE64A6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.05656
Jx
2.40203
Jy
2.55795
Bic
0.69588
Cic
0.85032
Phi
2.63767
Sic
0.78235
Log D
1.866
Sc 0
15
Sc 1
16
Sc 2
22
Type
Blood ingredients,Other ingredients
Alog P
1.866
Chi 0
10.8365
Chi 1
7.24071
Chi 2
6.24644
In Ch I
InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3
Mol Wt
206.1969999999999
Pmi X
68.0653
Cas Id
120-08-1
Energy
17.56
Sc 3 C
5
Sc 3 P
29
Smiles
c12c(OC(=O)C([H])=C1[H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2[H]
Zagreb
76
37 Flag
37
Chi 3 C
0.95534
Chi 3 P
5.32846
Chi V 0
8.44239
Chi V 1
4.4025
Chi V 2
2.99944
C Count
11
Kappa 1
11.4844
Kappa 2
4.88842
Kappa 3
2.39714
Mol Log P
1.8102
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
54.55
Chi 3 Ch
0
Dipole X
-0.5336
Dipole Y
3.75453
Dipole Z
0.00009
Iac Mean
1.47293
In Ch Ikey
GUAFOGOEJLSQBT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
74.7549576974.755
Suppress
0
Tcm Name
连翘;黄蒿;叠鞘石斛;葛根;茵陈蒿;密花石斛;入地金牛(两面针);木橘;黄花蒿;北美鹅掌楸;野花椒叶;库若龙胆;广金茜草;日本黄柏;台湾芙蓉;刺花椒;龙眼独活;青椒;三宝柑;木柴胡;聚花石斛;菊花石斛;楤木;假连翘;小夏密柑;短棒石斛;卡塔芙
Admet Bbb
-0.275
Chi V 3 C
0.30822
Chi V 3 P
2.1255
Es Sum D O
10.998
Es Sum T N
0
E Adj Equ
169.466
E Adj Mag
240.215
Hba Count
4
Hbd Count
0
Iac Total
36.8234
Jurs Rasa
0.69069
Jurs Rncg
0.26795
Jurs Rncs
4.82339
Jurs Rpcg
0.41115
Jurs Rpcs
3.87285
Jurs Rpsa
0.3093
Jurs Sasa
366.471
Jurs Tasa
253.119
Jurs Tpsa
113.351
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
58.7644
Shadow Xz
29.1375
Shadow Yz
24.6554
Shadow Nu
3.10658
Tcm Name2
LIAN QIAO;HUANG HAO;DIE QIAO SHI HU;GE GEN;YIN CHEN HAO;MI HUA SHI HU;RU DI JIN NIU;MU(4) JU;MU JU II;Citrus medica var. etrog;HUANG HUA HAO;BEI MEI E ZHANG QIU;YE HUA JIAO YE;KU RUO LONG DAN;GUANG JING QIAN CAO;RI BEN HUANG BAI;TAI WAN FU RONG;CI HUA JIAO;LONG YAN DU HUO;LONG DAN DU HUO;Occurs in many plants;QING JIAO;Citrus sulcata;MU CHAI HU;JU HUA SHI HU;CONG MU;JIA LIAN QIAO;Citrus tamurana;DUAN BANG SHI HU;Cedrelopsis grevei
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/7599.mol2
Reference
2, 4, 6, 571, 642, 658, 660, 1521, 2529, 4179, 4369, 4502, 5171, 5048, 5368, 5501, 5508
Chi V 3 Ch
0
Dipole Mag
3.79225
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
0
Es Sum Ss O
15.239
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.0423
Kappa 2 Am
3.93982
Kappa 3 Am
1.82591
Num Hdonors
0
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
3.395
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.436
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.052
Es Sum Dss C
-0.38
Es Sum S Ch3
3.09
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
62.9628
Jurs Dpsa 3
42.9135
Jurs Fnsa 1
0.41409
Jurs Fnsa 2
-0.5356
Jurs Fnsa 3
-0.08779
Jurs Fpsa 1
0.5859
Jurs Fpsa 2
0.4139
Jurs Fpsa 3
0.02931
Jurs Pnsa 1
151.754
Jurs Pnsa 2
-196.28
Jurs Pnsa 3
-32.1711
Jurs Ppsa 1
214.717
Jurs Ppsa 3
10.7424
Jurs Wnsa 1
55.6134
Jurs Wnsa 2
-71.9309
Jurs Wnsa 3
-11.7898
Jurs Wpsa 1
78.6874
Jurs Wpsa 3
3.93678
Num Pi Bonds
0
Tcm Name En
Weeping Forsythia;Virgate Wormwood;Denne Denrdobium;Lobed Kudzuvine Root;Capillary Wormwood;Denseflower Dendrobium;Shinyleaf Pricklyash;Sepiaria;Sweet Wormwood;Yellow Poplar;Flatspine Pricklyash Leaf;Kuroo Gentian*;Wallich Madder;Japan Corktree*;Taiwan Hibiscus ;Acanthoid Pricklyash*;Farges Aralia;Peppertree Pricklyash;Fruticose Thorowax*;Thyrseflower Dendrobium;Japanese Aralia;Creeping Skyflower;Hairstalk Denrdobium
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
3.利水退黄药(5-5)
Admet Psa 2 D
44.091
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
0
Es Count Ss O
3
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
0
Admet Alog P98
1.867
Admet Ext Ppb
-3.21357
Drug Likeness
0.703
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
2
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
10
Num Ring Bonds
11
Organic Count
15
Rad Of Gyration
2.38705
Shadow Xyfrac
0.61525
Shadow Xzfrac
0.81132
Shadow Yzfrac
0.80193
Strain Energy
19.04
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
206.058
Molecular Sasa
380.51
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.5626
Shadow Ylength
9.04242
Shadow Zlength
3.40007
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and anti-icteric medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=C2C(=C1)C=CC(=O)O2)OC
Molecular Savol
337.713
Molecule Weight
206.21
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.5357
Admet Solubility
-2.882
Canonical Smiles
COC1=C(C=C2C(=C1)C=CC(=O)O2)OC
Herb Alias Names
120-08-16,7-DIMETHOXYCOUMARIN6,7-DimethylesculetinEscoparoneScoparon6,7-Dimethoxy-2H-chromen-2-oneAesculetin dimethyl etherEsculetin dimethyl ether6,7-dimethoxychromen-2-one
Minimized Energy
-1.48
Molecular Weight
206.060
Molecular Volume
157.43
Molecular Weight
206.195
Molecule Formula
C11H10O4
Num Macro Chains
0
Molecular Formula
C11H10O4
Molecular Formula
C11H10O4
Molecular Formula
C11H10O4
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
61.5827
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.263
Admet Ext Hepatotoxic
-3.15064
Admet Unknown Alog P98
0
Molecular Surface Area
210.32
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
44.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.161
Admet Ext Ppb Applicability#Md
9.61917
Fda Maximum Daily Dose (Fdamdd)
0.151
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.2565
Admet Ext Ppb Applicability#Mdpvalue
0.966921
Molecular Fractional Polar Surface Area
0.212
Admet Ext Hepatotoxic Applicability#Md
8.76059
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001681
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.578808
Quantitative Estimate Of Drug Likeness（Qed）
0.703