Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 12Ingredient: 1Reference: 2Target: 12Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32855
- Core Entity Id
- 39713
- Source Entity Count
- 1
- Preferred Name
- Scopoletol
- Name En
- Pubchem Id
- 5280460
- Smiles Canonical
- COC1=C(C=C2C(=C1)C=CC(=O)O2)O
- Molecular Formula
- C10H8O4
- Molecular Weight
- 192.1700
- Inchikey
- RODXRVNMMDRFIK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
- Isomeric Smiles
- COC1=C(C=C2C(=C1)C=CC(=O)O2)O
- Cas Id
- 92-61-5
- Ob Score
- 27.7730
- Mol Logp
- 1.5072
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6950
- Polar Surface Area
- 55.7600
- Molecular Volume
- 140.6200
- Alogp
- 1.6410
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Scopoletol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Scopoletol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Scopoletol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-Methylesculetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methylesculetin
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxy-6-methoxy-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxy-6-methoxy-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxy-6-methoxycoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxy-6-methoxycoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
92-61-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
92-61-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Chrysatropic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Chrysatropic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gelseminic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gelseminic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Murrayetin
Role
alias
Source
HERB_v2
Preferred
No
Name
Murrayetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Scopoletine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Scopoletine
Role
alias
Source
HERB_v2
Preferred
No
Name
scopoletin
Role
alias
Source
HERB_v2
Preferred
No
Name
scopoletin
Role
alias
Source
itcmdb_public
Preferred
No
Name
桑叶;北方枸杞根皮;马蹄叶;丁公藤;茵陈蒿;尖叶梣;地锦草;司格蒙旋花;北沙参;萹蓄;楝科;胡卢巴;旋覆花;小芸木;红楠皮;木槿花;照山白;东莨菪;当归;海柿;秃毛冬青;光叶丁公藤;黄花蒿;龙眼独活;华钩藤;南川冠唇花;异株荨麻;毛果槭;多变小冠花;枸杞子;黄蒿;桑白皮;白芷;独活;广金茜草;九里香;宁夏枸杞根皮;短柔毛大戟;窄叶半枫荷;满山红;枸杞根皮(地骨皮);天茄子;硫球蛇根草;密花石斛;台湾芙蓉;野黑樱;黄花稔;黄花拜酱;颠茄;日本黄柏;台湾黄檗;店芹;福寿草;黄花败酱;宁夏枸杞子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SANG YE;BEI FANG GOU QI GEN PI;MA TI YE;DING GONG TENG;YIN CHEN HAO;JIAN YE CEN;DI JIN CAO;SI GE MENG XUAN HAU;BEI SHA;SHEN;BIAN XU;Guarea rhopalocarpa (Meliaceae);HU LU BA;XUAN FU HUA;XIAO YUN MU;HONG NAN PI;MU JIN HUA;NING XIA GUO QI ZI;ZHAO SHAN BAI;DONG LANG DANG;DANG GUI;HAI SHI;TU MAO DONG QING;GUANG YE DING GONG TENG;HUANG HUA HAO;LONG YAN DU HUO;HUA GOU TENG;NAN CHUAN GUAN CHUN HUA;YI ZHU QIAN MA;MAO GUO QI;DUO BIAN XIAO GUAN HUA;GOU QI ZI;HUANG HAO;SANG BAI PI;BAI ZHI;DU HUO;GUANG JING QIAN CAO;JIU LI XIANG;NING XIA GOU QI GEN PI;DUAN ROU MAO DA JI;ZHAI YE BAN FENG HE;MAN SHAN HONG;GOU QI GEN PI;TIAN QIE ZI;LIU QIU SHE GEN CAO;Citrus medica var. etrog;Occurs in many plants;MI HUA SHI HU;TAI WAN FU RONG;YE HEI YING;HUANG HUA REN;HUANG HUA BAI JIANG;DIAN QIE;RI BEN HUANG BAI;TAI WAN HUANG BO;DIAN QIN;FU SHOU CAO;HUANG HUA BAI JIANG;NING XIA GOU QI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
White Mulberry Leaf;Northern Wolfberry Root-bark*;Common MarsharigoId;Obtuseleaf Erycibe ;CapiIIary Wormwood;AcuteIeaf Ash Bark;Humifuse Euphorbia;Scammony Glorybind;Coastal Glehnia;Common Knotgrass;Common Fenugreek;Entire MicromeIum;Red Nanmu Bark;Shrubalthea Flower;Manchurian Rhododendron ;Japanese Scopolia ;Chinese AngeIica;Maritime Persimmon*;GIabrous HoIIy* ;GIabrousIeaf Erycibe ;Sweet Wormwood;Farges AraIia ;Chinese GambirpIant;Prain Microtoena;Dioecious Nettle;Nikoo Maple;Crown Vetch;Chinese WoIfberry Fruit;Virgate Wormwood ;White Mulberry Root-bast;Dahurian Angelica;Doubleteeth Pubescent Angelica;Wallich Madder;Common Jasminorange;Barbary Wolfberry Root-bark*;Shortfluff Euphorbia*;Lanceleaf Wingseedtree;Dahurian Rhododendron;Chinese Wolfberry Root-bark;Indian Nightshade;Liukiu Ophiorrhiza*;Denseflower Dendrobium;Taiwan Hibiscus ;Wild Rum-cherry;Acute Sida;Dahurian Patrinia;Common Atropa;Japan Corktree*;Taiwan Corktree*;Common Sinodielsia;Amur Adonis;Dahurian Patrinia;Barbary Wolfberry Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
枸杞;巴戟天;独活;苦楝皮;刘寄奴;千金子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Melia azedarach L
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lycium barbarum; Morinda officinalis; Angelica pubescens; Szechwan chinaberry bark; HerbaArtemisiae Anomalae; Euphorbia lathyris L
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7-hydroxy-6-methoxy-coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.补阴药(17-17)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yin-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
6-Methoxy-7-Hydroxy Coumarin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
6-Methoxy-7-hydroxycoumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
红楠皮;萹蓄;异株荨麻;桑叶;桑白皮;福寿草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG NAN PI;BIAN XU;YI ZHU QIAN MA;SANG YE;SANG BAI PI;FU SHOU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Red Nanmu Bark ;Common Knotgrass;Dioecious NettIe;White Mulberry;White Mulberry Root-bast;Amur Adonis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
006S872
Role
alias
Source
TCMBank
Preferred
No
Name
0B4B9FAA-686D-4977-AA08-65F8E4F1977C
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-0905
Role
alias
Source
TCMBank
Preferred
No
Name
5-18-03-00203 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methoxyumbelliferone
Role
alias
Source
TCMBank
Preferred
No
Name
6-O-Methylesculetin
Role
alias
Source
TCMBank
Preferred
No
Name
6-methoxy-7-hydroxycoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
6-methoxy-7-oxidanyl-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-Hydroxy-5-methoxycoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-Hydroxy-6-methoxy-2H-chromen-2-one #
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy 6-methoxy coumarine
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6-methoxy-1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6-methoxy-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6-methoxy-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
84792_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
A844290
Role
alias
Source
TCMBank
Preferred
No
Name
AB0019688
Role
alias
Source
TCMBank
Preferred
No
Name
AB00443525
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQX27
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000143
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-014975
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-09778
Role
alias
Source
TCMBank
Preferred
No
Name
AK111291
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000277133
Role
alias
Source
TCMBank
Preferred
No
Name
ALBB-023369
Role
alias
Source
TCMBank
Preferred
No
Name
AN-42608
Role
alias
Source
TCMBank
Preferred
No
Name
AX8035441
Role
alias
Source
TCMBank
Preferred
No
Name
Acid, Chrysotropic
Role
alias
Source
TCMBank
Preferred
No
Name
Acid, Gelseminic
Role
alias
Source
TCMBank
Preferred
No
Name
Aesculetin 6-methyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50156693
Role
alias
Source
TCMBank
Preferred
No
Name
BG01509594
Role
alias
Source
TCMBank
Preferred
No
Name
BIDD:PXR0125
Role
alias
Source
TCMBank
Preferred
No
Name
BIS1402
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_001061
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K96163925-001-06-5
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0156296
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_000963
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002944
Role
alias
Source
TCMBank
Preferred
No
Name
Baogongteng B
Role
alias
Source
TCMBank
Preferred
No
Name
Bio-0208
Role
alias
Source
TCMBank
Preferred
No
Name
Buxuletin
Role
alias
Source
TCMBank
Preferred
No
Name
C-30831
Role
alias
Source
TCMBank
Preferred
No
Name
C01752
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-92-61-5
Role
alias
Source
TCMBank
Preferred
No
Name
CC-34387
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-39140
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3592
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17488
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL71851
Role
alias
Source
TCMBank
Preferred
No
Name
COUMARIN, 7-HYDROXY-6-METHOXY-
Role
alias
Source
TCMBank
Preferred
No
Name
CS-5791
Role
alias
Source
TCMBank
Preferred
No
Name
Chrysotropic Acid
Role
alias
Source
TCMBank
Preferred
No
Name
D05QOR
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID0075368
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_000720
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 202-171-9
Role
alias
Source
TCMBank
Preferred
No
Name
Escopoletin
Role
alias
Source
TCMBank
Preferred
No
Name
Esculetin-6-methyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
FCH1115349
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0631451
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1571A05
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1921N16
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2098A05
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2268G04
Role
alias
Source
TCMBank
Preferred
No
Name
HMS502D22
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N0342
Role
alias
Source
TCMBank
Preferred
No
Name
I14-14171
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_000720
Role
alias
Source
TCMBank
Preferred
No
Name
KB-249948
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000720
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002444
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001348
Role
alias
Source
TCMBank
Preferred
No
Name
KLF1HS0SXJ
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000YGS
Role
alias
Source
TCMBank
Preferred
No
Name
LS-55217
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-6077230919
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001192
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00006872
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002154074
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002472878
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-707-493
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016349-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016349-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016349-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016349-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016349-05
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016349-06
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016349-07
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016349-08
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094973-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094973-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094973-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_003834
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000720
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-405647
Role
alias
Source
TCMBank
Preferred
No
Name
OR22352
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick0_000962
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick1_000962
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick2_000962
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000962
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem15777
Role
alias
Source
TCMBank
Preferred
No
Name
RODXRVNMMDRFIK-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-029034
Role
alias
Source
TCMBank
Preferred
No
Name
S-2000
Role
alias
Source
TCMBank
Preferred
No
Name
S0367
Role
alias
Source
TCMBank
Preferred
No
Name
S2500_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
SC-90283
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL147702
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000112541
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000994
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_002884
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1502242
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000841273
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000841273-3
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000841273-4
Role
alias
Source
TCMBank
Preferred
No
Name
ST056287
Role
alias
Source
TCMBank
Preferred
No
Name
ST24045669
Role
alias
Source
TCMBank
Preferred
No
Name
Scopoletin, >=99%
Role
alias
Source
TCMBank
Preferred
No
Name
Scopoletin, United States Pharmacopeia (USP) Reference Standard
Role
alias
Source
TCMBank
Preferred
No
Name
Scopoletin, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001207
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001532
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001054
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000654
Role
alias
Source
TCMBank
Preferred
No
Name
TD8126
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00096
Role
alias
Source
TCMBank
Preferred
No
Name
TR-029034
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-KLF1HS0SXJ
Role
alias
Source
TCMBank
Preferred
No
Name
W-3522
Role
alias
Source
TCMBank
Preferred
No
Name
ZB002243
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00057733
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC57733
Role
alias
Source
TCMBank
Preferred
No
Name
ZX-AFC000681
Role
alias
Source
TCMBank
Preferred
No
Name
ZX-AN021883
Role
alias
Source
TCMBank
Preferred
No
Name
ZX-AT021192
Role
alias
Source
TCMBank
Preferred
No
Name
b-Methylaesculetin
Role
alias
Source
TCMBank
Preferred
No
Name
beta -methylesculetin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6-Methylesculetin7-Hydroxy-6-methoxy-2H-chromen-2-one7-Hydroxy-6-methoxycoumarin92-61-5Chrysatropic acidGelseminic acidMurrayetinScopoletinescopoletin桑叶;北方枸杞根皮;马蹄叶;丁公藤;茵陈蒿;尖叶梣;地锦草;司格蒙旋花;北沙参;萹蓄;楝科;胡卢巴;旋覆花;小芸木;红楠皮;木槿花;照山白;东莨菪;当归;海柿;秃毛冬青;光叶丁公藤;黄花蒿;龙眼独活;华钩藤;南川冠唇花;异株荨麻;毛果槭;多变小冠花;枸杞子;黄蒿;桑白皮;白芷;独活;广金茜草;九里香;宁夏枸杞根皮;短柔毛大戟;窄叶半枫荷;满山红;枸杞根皮(地骨皮);天茄子;硫球蛇根草;密花石斛;台湾芙蓉;野黑樱;黄花稔;黄花拜酱;颠茄;日本黄柏;台湾黄檗;店芹;福寿草;黄花败酱;宁夏枸杞子SANG YE;BEI FANG GOU QI GEN PI;MA TI YE;DING GONG TENG;YIN CHEN HAO;JIAN YE CEN;DI JIN CAO;SI GE MENG XUAN HAU;BEI SHA;SHEN;BIAN XU;Guarea rhopalocarpa (Meliaceae);HU LU BA;XUAN FU HUA;XIAO YUN MU;HONG NAN PI;MU JIN HUA;NING XIA GUO QI ZI;ZHAO SHAN BAI;DONG LANG DANG;DANG GUI;HAI SHI;TU MAO DONG QING;GUANG YE DING GONG TENG;HUANG HUA HAO;LONG YAN DU HUO;HUA GOU TENG;NAN CHUAN GUAN CHUN HUA;YI ZHU QIAN MA;MAO GUO QI;DUO BIAN XIAO GUAN HUA;GOU QI ZI;HUANG HAO;SANG BAI PI;BAI ZHI;DU HUO;GUANG JING QIAN CAO;JIU LI XIANG;NING XIA GOU QI GEN PI;DUAN ROU MAO DA JI;ZHAI YE BAN FENG HE;MAN SHAN HONG;GOU QI GEN PI;TIAN QIE ZI;LIU QIU SHE GEN CAO;Citrus medica var. etrog;Occurs in many plants;MI HUA SHI HU;TAI WAN FU RONG;YE HEI YING;HUANG HUA REN;HUANG HUA BAI JIANG;DIAN QIE;RI BEN HUANG BAI;TAI WAN HUANG BO;DIAN QIN;FU SHOU CAO;HUANG HUA BAI JIANG;NING XIA GOU QI ZIWhite Mulberry Leaf;Northern Wolfberry Root-bark*;Common MarsharigoId;Obtuseleaf Erycibe ;CapiIIary Wormwood;AcuteIeaf Ash Bark;Humifuse Euphorbia;Scammony Glorybind;Coastal Glehnia;Common Knotgrass;Common Fenugreek;Entire MicromeIum;Red Nanmu Bark;Shrubalthea Flower;Manchurian Rhododendron ;Japanese Scopolia ;Chinese AngeIica;Maritime Persimmon*;GIabrous HoIIy* ;GIabrousIeaf Erycibe ;Sweet Wormwood;Farges AraIia ;Chinese GambirpIant;Prain Microtoena;Dioecious Nettle;Nikoo Maple;Crown Vetch;Chinese WoIfberry Fruit;Virgate Wormwood ;White Mulberry Root-bast;Dahurian Angelica;Doubleteeth Pubescent Angelica;Wallich Madder;Common Jasminorange;Barbary Wolfberry Root-bark*;Shortfluff Euphorbia*;Lanceleaf Wingseedtree;Dahurian Rhododendron;Chinese Wolfberry Root-bark;Indian Nightshade;Liukiu Ophiorrhiza*;Denseflower Dendrobium;Taiwan Hibiscus ;Wild Rum-cherry;Acute Sida;Dahurian Patrinia;Common Atropa;Japan Corktree*;Taiwan Corktree*;Common Sinodielsia;Amur Adonis;Dahurian Patrinia;Barbary Wolfberry Fruit枸杞;巴戟天;独活;苦楝皮;刘寄奴;千金子Melia azedarach LLycium barbarum; Morinda officinalis; Angelica pubescens; Szechwan chinaberry bark; HerbaArtemisiae Anomalae; Euphorbia lathyris L7-hydroxy-6-methoxy-coumarin13.补虚药(60-62)tonifying and replenishing medicinal4.补阴药(17-17)yin-tonifying medicinal6-Methoxy-7-Hydroxy Coumarin6-Methoxy-7-hydroxycoumarin红楠皮;萹蓄;异株荨麻;桑叶;桑白皮;福寿草HONG NAN PI;BIAN XU;YI ZHU QIAN MA;SANG YE;SANG BAI PI;FU SHOU CAORed Nanmu Bark ;Common Knotgrass;Dioecious NettIe;White Mulberry;White Mulberry Root-bast;Amur Adonis006S8720B4B9FAA-686D-4977-AA08-65F8E4F1977C2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy- (9CI)4CN-09055-18-03-00203 (Beilstein Handbook Reference)6-Methoxyumbelliferone6-O-Methylesculetin6-methoxy-7-oxidanyl-chromen-2-one7-Hydroxy-5-methoxycoumarin7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one7-Hydroxy-6-methoxy-2H-chromen-2-one #7-hydroxy 6-methoxy coumarine7-hydroxy-6-methoxy-1-benzopyran-2-one7-hydroxy-6-methoxy-2-chromenone7-hydroxy-6-methoxy-chromen-2-one84792_FLUKAA844290AB0019688AB00443525AC1NQX27ACon1_000143AIDS-014975AJ-09778AK111291AKOS000277133ALBB-023369AN-42608AX8035441Acid, ChrysotropicAcid, GelseminicAesculetin 6-methyl etherBDBM50156693BG01509594BIDD:PXR0125BIS1402BPBio1_001061BRD-K96163925-001-06-5BRN 0156296BSPBio_000963BSPBio_002944Baogongteng BBio-0208BuxuletinC-30831C01752CAS-92-61-5CC-34387CCG-39140CCRIS 3592CHEBI:17488CHEMBL71851COUMARIN, 7-HYDROXY-6-METHOXY-CS-5791Chrysotropic AcidD05QORDTXSID0075368DivK1c_000720EINECS 202-171-9EscopoletinEsculetin-6-methyl etherFCH1115349FT-0631451HMS1571A05HMS1921N16HMS2098A05HMS2268G04HMS502D22HY-N0342I14-14171IDI1_000720KB-249948KBio1_000720KBio3_002444KBioGR_001348KLF1HS0SXJKS-00000YGSLS-55217MCULE-6077230919MEGxp0_001192MFCD00006872MLS002154074MLS002472878MolPort-000-707-493NCGC00016349-01NCGC00016349-02NCGC00016349-03NCGC00016349-04NCGC00016349-05NCGC00016349-06NCGC00016349-07NCGC00016349-08NCGC00094973-01NCGC00094973-02NCGC00094973-03NCI60_003834NINDS_000720NSC-405647OR22352Prestwick0_000962Prestwick1_000962Prestwick2_000962Prestwick3_000962PubChem15777RODXRVNMMDRFIK-UHFFFAOYSA-NRTR-029034S-2000S0367S2500_SIGMASC-90283SCHEMBL147702SMR000112541SPBio_000994SPBio_002884SPECTRUM1502242SR-01000841273SR-01000841273-3SR-01000841273-4ST056287ST24045669Scopoletin, >=99%Scopoletin, United States Pharmacopeia (USP) Reference StandardScopoletin, analytical standardSpectrum2_001207Spectrum3_001532Spectrum4_001054Spectrum5_000654TD8126TNP00096TR-029034UNII-KLF1HS0SXJW-3522ZB002243ZINC00057733ZINC57733ZX-AFC000681ZX-AN021883ZX-AT021192b-Methylaesculetinbeta -methylesculetin
Cross References
Trusted external identifiers retained for this final record.
Cas
92-61-5
Hit
C0392
Herb
HBIN043445HBIN012512HBIN013253HBIN043442
Npass
NPC76336
Tcmid
141151952731546316183317235819363603841438731
Tcmsp
MOL000040
Sym Map
SMIT01613SMIT02726SMIT19363SMIT21871
Tcm Id
11587537113821138311384113851157111572115731208112082120831208412085120861208713603136041360513606136071360815024150251543916089173851738617387173881880718808190961909720663206642127021271212722127321274
Pub Chem
5280460
Tcmbank
TCMBANKIN053624TCMBANKIN052705TCMBANKIN056522TCMBANKIN061528
Etcm Ingredient
6-Methoxy-7-hydroxycoumarin
Itcmdb Generated
ITX-INGREDIENT-85CED05E470EITX-INGREDIENT-0BAF058286BAITX-INGREDIENT-24BD7D21B8A2ITX-INGREDIENT-3F3EF3A5DF15ITX-INGREDIENT-4331992E23C3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37878
Jx
2.42447
Jy
2.56736
Bic
0.78177
Cic
0.42857
Phi
2.16638
Sic
0.88743
Log D
0.958
Sc 0
14
Sc 1
15
Sc 2
21
Type
Other ingredients
Alog P
1.641
Chi 0
10.1294
Chi 1
6.7027
Chi 2
6.05539
In Ch I
InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
Mol Wt
192.17
Pmi X
46.7222
Cas Id
92-61-5
Energy
17.78
Sc 3 C
5
Sc 3 P
27
Smiles
c12c(OC(=O)C([H])=C1[H])c([H])c(O[H])c(OC([H])([H])[H])c2[H]
Zagreb
72
37 Flag
37
Chi 3 C
1.02437
Chi 3 P
5.01118
Chi V 0
7.48135
Chi V 1
4.01373
Chi V 2
2.81631
C Count
10
Kappa 1
10.5155
Kappa 2
4.24489
Kappa 3
2.17283
Mol Log P
1.5072
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
49.781
Chi 3 Ch
0
Dipole X
-1.26099
Dipole Y
4.61667
Dipole Z
0.00011
Iac Mean
1.49491
In Ch Ikey
RODXRVNMMDRFIK-UHFFFAOYSA-N
Is Chiral
0
Ob Score
27.77327.77346082
Suppress
0
Tcm Name
桑叶;北方枸杞根皮;马蹄叶;丁公藤;茵陈蒿;尖叶梣;地锦草;司格蒙旋花;北沙参;萹蓄;楝科;胡卢巴;旋覆花;小芸木;红楠皮;木槿花;照山白;东莨菪;当归;海柿;秃毛冬青;光叶丁公藤;黄花蒿;龙眼独活;华钩藤;南川冠唇花;异株荨麻;毛果槭;多变小冠花;枸杞子;黄蒿;桑白皮;白芷;独活;广金茜草;九里香;宁夏枸杞根皮;短柔毛大戟;窄叶半枫荷;满山红;枸杞根皮(地骨皮);天茄子;硫球蛇根草;密花石斛;台湾芙蓉;野黑樱;黄花稔;黄花拜酱;颠茄;日本黄柏;台湾黄檗;店芹;福寿草;黄花败酱;宁夏枸杞子
Admet Bbb
-0.533
Chi V 3 C
0.31384
Chi V 3 P
1.92081
Es Sum D O
10.869
Es Sum T N
0
E Adj Equ
156.25
E Adj Mag
226.477
Hba Count
3
Hbd Count
1
Iac Total
32.8882
Jurs Rasa
0.58363
Jurs Rncg
0.27441
Jurs Rncs
12.8782
Jurs Rpcg
0.43986
Jurs Rpcs
4.14327
Jurs Rpsa
0.41636
Jurs Sasa
342.237
Jurs Tasa
199.742
Jurs Tpsa
142.495
Num Atoms
14
Num Bonds
15
Num Rings
2
Shadow Xy
54.0351
Shadow Xz
30.1488
Shadow Yz
19.5902
Shadow Nu
3.20724
Tcm Name2
SANG YE;BEI FANG GOU QI GEN PI;MA TI YE;DING GONG TENG;YIN CHEN HAO;JIAN YE CEN;DI JIN CAO;SI GE MENG XUAN HAU;BEI SHA;SHEN;BIAN XU;Guarea rhopalocarpa (Meliaceae);HU LU BA;XUAN FU HUA;XIAO YUN MU;HONG NAN PI;MU JIN HUA;NING XIA GUO QI ZI;ZHAO SHAN BAI;DONG LANG DANG;DANG GUI;HAI SHI;TU MAO DONG QING;GUANG YE DING GONG TENG;HUANG HUA HAO;LONG YAN DU HUO;HUA GOU TENG;NAN CHUAN GUAN CHUN HUA;YI ZHU QIAN MA;MAO GUO QI;DUO BIAN XIAO GUAN HUA;GOU QI ZI;HUANG HAO;SANG BAI PI;BAI ZHI;DU HUO;GUANG JING QIAN CAO;JIU LI XIANG;NING XIA GOU QI GEN PI;DUAN ROU MAO DA JI;ZHAI YE BAN FENG HE;MAN SHAN HONG;GOU QI GEN PI;TIAN QIE ZI;LIU QIU SHE GEN CAO;Citrus medica var. etrog;Occurs in many plants;MI HUA SHI HU;TAI WAN FU RONG;YE HEI YING;HUANG HUA REN;HUANG HUA BAI JIANG;DIAN QIE;RI BEN HUANG BAI;TAI WAN HUANG BO;DIAN QIN;FU SHOU CAO;HUANG HUA BAI JIANG;NING XIA GOU QI ZI
V Adj Equ
121.02
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/7601.mol2
Reference
2, 4, 11, 415, 571, 585, 588, 658, 660, 1424, 1493, 1494, 1495, 2529, 3087, 3088, 4154, 4304, 4305, 4369, 4502, 4527, 4722, 4752, 5038, 5048, 5127, 5171, 5384, 5501, 5508
Chi V 3 Ch
0
Dipole Mag
4.78578
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
9.412
Es Sum Ss O
9.784
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.08023
Kappa 2 Am
3.34015
Kappa 3 Am
1.61422
Num Hdonors
1
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
2.961
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.357
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.932
Es Sum Dss C
-0.443
Es Sum S Ch3
1.458
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-18.1091
Jurs Dpsa 3
50.8464
Jurs Fnsa 1
0.52645
Jurs Fnsa 2
-0.68706
Jurs Fnsa 3
-0.12503
Jurs Fpsa 1
0.47354
Jurs Fpsa 2
0.31269
Jurs Fpsa 3
0.02354
Jurs Pnsa 1
180.173
Jurs Pnsa 2
-235.134
Jurs Pnsa 3
-42.7885
Jurs Ppsa 1
162.064
Jurs Ppsa 3
8.05791
Jurs Wnsa 1
61.6619
Jurs Wnsa 2
-80.4718
Jurs Wnsa 3
-14.6438
Jurs Wpsa 1
55.4644
Jurs Wpsa 3
2.75771
Num Pi Bonds
0
Tcm Name En
White Mulberry Leaf;Northern Wolfberry Root-bark*;Common MarsharigoId;Obtuseleaf Erycibe ;CapiIIary Wormwood;AcuteIeaf Ash Bark;Humifuse Euphorbia;Scammony Glorybind;Coastal Glehnia;Common Knotgrass;Common Fenugreek;Entire MicromeIum;Red Nanmu Bark;Shrubalthea Flower;Manchurian Rhododendron ;Japanese Scopolia ;Chinese AngeIica;Maritime Persimmon*;GIabrous HoIIy* ;GIabrousIeaf Erycibe ;Sweet Wormwood;Farges AraIia ;Chinese GambirpIant;Prain Microtoena;Dioecious Nettle;Nikoo Maple;Crown Vetch;Chinese WoIfberry Fruit;Virgate Wormwood ;White Mulberry Root-bast;Dahurian Angelica;Doubleteeth Pubescent Angelica;Wallich Madder;Common Jasminorange;Barbary Wolfberry Root-bark*;Shortfluff Euphorbia*;Lanceleaf Wingseedtree;Dahurian Rhododendron;Chinese Wolfberry Root-bark;Indian Nightshade;Liukiu Ophiorrhiza*;Denseflower Dendrobium;Taiwan Hibiscus ;Wild Rum-cherry;Acute Sida;Dahurian Patrinia;Common Atropa;Japan Corktree*;Taiwan Corktree*;Common Sinodielsia;Amur Adonis;Dahurian Patrinia;Barbary Wolfberry Fruit
Level1 Name
13.补虚药(60-62)
Level2 Name
4.补阴药(17-17)
Admet Psa 2 D
55.976
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
1
Es Count Ss O
2
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
1
Admet Alog P98
1.641
Admet Ext Ppb
-4.17317
Drug Likeness
0.695
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
1
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
8
Num Ring Bonds
11
Organic Count
14
Rad Of Gyration
2.31412
Shadow Xyfrac
0.66889
Shadow Xzfrac
0.81313
Shadow Yzfrac
0.77777
Strain Energy
18.9
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
192.042
Molecular Sasa
353.96
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.9049
Shadow Ylength
7.40788
Shadow Zlength
3.40007
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C2C(=C1)C=CC(=O)O2)O
Molecular Savol
316.027
Molecule Weight
192.18
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.20822
Admet Solubility
-2.312
Canonical Smiles
COC1=C(C=C2C(=C1)C=CC(=O)O2)O
Herb Alias Names
scopoletin92-61-5Gelseminic acid7-Hydroxy-6-methoxy-2H-chromen-2-one6-MethylesculetinChrysatropic acidMurrayetinScopoletine7-Hydroxy-6-methoxycoumarin
Minimized Energy
-1.12
Molecular Weight
192.040
Molecular Volume
140.62
Molecular Weight
192.168
Num Macro Chains
0
Molecular Formula
C10H8O4
Molecular Formula
C10H8O4
Molecular Formula
C10H8O4
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.699
Admet Ext Hepatotoxic
-3.02879
Admet Unknown Alog P98
0
Molecular Surface Area
186.25
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.257
Admet Ext Ppb Applicability#Md
11.0418
Fda Maximum Daily Dose (Fdamdd)
0.372
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.7218
Admet Ext Ppb Applicability#Mdpvalue
0.464973
Molecular Fractional Polar Surface Area
0.299
Admet Ext Hepatotoxic Applicability#Md
10.0365
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00532
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.083161
Quantitative Estimate Of Drug Likeness（Qed）
0.695