Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 2Target: 12Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25502
- Core Entity Id
- 31540
- Source Entity Count
- 1
- Preferred Name
- Majudin
- Name En
- Pubchem Id
- 2355
- Smiles Canonical
- COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
- Molecular Formula
- C12H8O4
- Molecular Weight
- 216.1920
- Inchikey
- BGEBZHIAGXMEMV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
- Isomeric Smiles
- COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
- Cas Id
- 484-20-8
- Ob Score
- 42.2085
- Mol Logp
- 2.5478
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5860
- Polar Surface Area
- 48.6700
- Molecular Volume
- 158.1200
- Alogp
- 2.1870
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Majudin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Majudin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Majudin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Majudin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
275727_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methoxy-7H-furo(3,2-g)(1)benzopyran-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methoxy-7H-furo[3,2-g]benzopyran-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methoxy-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methoxy-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methoxyfuro[3,2-g]benzopyran-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methoxyfuro[3,2-g]benzopyrane-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxy-7-furo[3,2-g][1]benzopyranone
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxy-7-furo[3,2-g]chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxy-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxyfuro[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
484-20-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
484-20-8
Role
alias
Source
HERB_v2
Preferred
No
Name
484-20-8
Role
alias
Source
TCMBank
Preferred
No
Name
484B208
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-0945
Role
alias
Source
TCMBank
Preferred
No
Name
4FVK84C92X
Role
alias
Source
TCMBank
Preferred
No
Name
5-19-06-00004 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
5-Methoxy-6,7-furanocoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
5-Methoxyfuranocoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
5-Methoxypsoralen
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methoxypsoralen
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methoxypsoralen
Role
alias
Source
TCMBank
Preferred
No
Name
5-Methoxypsoralen (Bergapten)
Role
alias
Source
TCMBank
Preferred
No
Name
5-Methoxypsoralen (obsol.)
Role
alias
Source
TCMBank
Preferred
No
Name
5-Methoxypsoralen with ultraviolet A therapy
Role
alias
Source
TCMBank
Preferred
No
Name
5-Methoxypsoralen, 99%
Role
alias
Source
TCMBank
Preferred
No
Name
5-Mop
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Mop
Role
alias
Source
TCMBank
Preferred
No
Name
5-Mop
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methoxy-2H-furo[3,2-g]chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-methoxyfurano[3,2-g]chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-methoxypsoralene
Role
alias
Source
TCMBank
Preferred
No
Name
6-Hydroxy-4-methoxy-5-benzofuranacrylic acid, gamma-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
65320_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
7H-Furo[3, 4-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
7H-Furo[3,2-g][1]benzopyran-7-one, 4-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
A827532
Role
alias
Source
TCMBank
Preferred
No
Name
AB00052148_06
Role
alias
Source
TCMBank
Preferred
No
Name
AB00052148_07
Role
alias
Source
TCMBank
Preferred
No
Name
AB0019675
Role
alias
Source
TCMBank
Preferred
No
Name
AC-20189
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1DHU
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q47BC
Role
alias
Source
TCMBank
Preferred
No
Name
ACon0_000984
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_001979
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS031096
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-09777
Role
alias
Source
TCMBank
Preferred
No
Name
AK134854
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000276715
Role
alias
Source
TCMBank
Preferred
No
Name
AN-9448
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-42611
Role
alias
Source
TCMBank
Preferred
No
Name
AX8014410
Role
alias
Source
TCMBank
Preferred
No
Name
B2840
Role
alias
Source
TCMBank
Preferred
No
Name
BAS 00674110
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50067880
Role
alias
Source
TCMBank
Preferred
No
Name
BERGAPTAN
Role
alias
Source
HERB_v2
Preferred
No
Name
BERGAPTAN
Role
alias
Source
TCMBank
Preferred
No
Name
BERGAPTAN
Role
alias
Source
itcmdb_public
Preferred
No
Name
BG01521510
Role
alias
Source
TCMBank
Preferred
No
Name
BGEBZHIAGXMEMV-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K12968785-001-02-6
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K12968785-001-03-4
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0019560
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002325
Role
alias
Source
TCMBank
Preferred
No
Name
Bergapten
Role
alias
Source
HERB_v2
Preferred
No
Name
Bergapten
Role
alias
Source
TCMBank
Preferred
No
Name
Bergapten
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bergapten, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Bergaptene
Role
alias
Source
TCMBank
Preferred
No
Name
Bergaptene (DCF)
Role
alias
Source
TCMBank
Preferred
No
Name
Bio-0829
Role
alias
Source
TCMBank
Preferred
No
Name
C-11626
Role
alias
Source
TCMBank
Preferred
No
Name
C01557
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-484-20-8
Role
alias
Source
TCMBank
Preferred
No
Name
CB-1199
Role
alias
Source
TCMBank
Preferred
No
Name
CC-24574
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-39946
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 4348
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:18293
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL24171
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-00484
Role
alias
Source
TCMBank
Preferred
No
Name
CS-2234
Role
alias
Source
TCMBank
Preferred
No
Name
CTK3J2399
Role
alias
Source
TCMBank
Preferred
No
Name
D07521
Role
alias
Source
TCMBank
Preferred
No
Name
D0QR5G
Role
alias
Source
TCMBank
Preferred
No
Name
DB12216
Role
alias
Source
TCMBank
Preferred
No
Name
DS-2970
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_5560
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_25560
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_77830
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID1025560
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_000529
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-604-5
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0603416
Role
alias
Source
TCMBank
Preferred
No
Name
Geralen
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1923G13
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2268M24
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3652F19
Role
alias
Source
TCMBank
Preferred
No
Name
HMS501K11
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 3466
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N0370
Role
alias
Source
TCMBank
Preferred
No
Name
Heraclin
Role
alias
Source
TCMBank
Preferred
No
Name
Heraclin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heraclin
Role
alias
Source
HERB_v2
Preferred
No
Name
I14-13388
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_000529
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000529
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001274
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003842
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006410
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001545
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002055
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001274
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000GSD
Role
alias
Source
TCMBank
Preferred
No
Name
LS-1292
Role
alias
Source
TCMBank
Preferred
No
Name
M-9412
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-7768334865
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000990
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00010272
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002207272
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002454380
Role
alias
Source
TCMBank
Preferred
No
Name
Majudin
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-880-879
Role
alias
Source
TCMBank
Preferred
No
Name
N1304
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017357-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017357-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017357-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017357-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017357-05
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017357-06
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017357-07
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017357-08
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091582-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091582-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091582-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091582-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00178705-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00178705-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00256998-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00259906-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_042121
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000529
Role
alias
Source
TCMBank
Preferred
No
Name
NSC755877
Role
alias
Source
TCMBank
Preferred
No
Name
NSC95437
Role
alias
Source
TCMBank
Preferred
No
Name
O-Methylbergaptol
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_562364
Role
alias
Source
TCMBank
Preferred
No
Name
Pentaderm
Role
alias
Source
TCMBank
Preferred
No
Name
Pentaderm (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
Pharmakon1600-00300546
Role
alias
Source
TCMBank
Preferred
No
Name
Psoraderm
Role
alias
Source
HERB_v2
Preferred
No
Name
Psoraderm
Role
alias
Source
TCMBank
Preferred
No
Name
Psoraderm
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q-100536
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-017690
Role
alias
Source
TCMBank
Preferred
No
Name
SBI-0051583.P002
Role
alias
Source
TCMBank
Preferred
No
Name
SC-46077
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL50066
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066492.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000112435
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000547
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM300546
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002173
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002173-2
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002173-3
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002173-5
Role
alias
Source
TCMBank
Preferred
No
Name
ST057259
Role
alias
Source
TCMBank
Preferred
No
Name
ST2411501
Role
alias
Source
TCMBank
Preferred
No
Name
STK333038
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000534
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000663
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001478
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000155
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000794
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00299
Role
alias
Source
TCMBank
Preferred
No
Name
TR-017690
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_202357
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_303255
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-4FVK84C92X
Role
alias
Source
TCMBank
Preferred
No
Name
V0122
Role
alias
Source
TCMBank
Preferred
No
Name
ZB002242
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00057731
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC57731
Role
alias
Source
TCMBank
Preferred
No
Name
bergaptene
Role
alias
Source
HERB_v2
Preferred
No
Name
bergaptene
Role
alias
Source
itcmdb_public
Preferred
No
Name
bmse000758
Role
alias
Source
TCMBank
Preferred
No
Name
s4239
Role
alias
Source
TCMBank
Preferred
No
Name
白芷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Angelica dahurica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
奥帕草;白花前胡;臭草;臭山羊;店芹;独活;防风;槁本属,繖形科;构棘;杭白芷;青椒;三叶防风;山西西风芹;蛇床子;无花果;西红柿;香柠檬;岩椒草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AO PA CAO; BAI HUA QIAN HU; CHOU CAO; CHOU SHAN YANG; DIAN QIN; FANG FENG; HANG BAI ZHI; QING JIAO; SANYE FANG FENG; SHE CHUANG ZI; WU HUA GUO; FAN QIE; XIANG NING MENG; YAN JIAO CAO; Ammi sp; Heracleumsp.; Seseli sp.; Ligusticum sp.; Occurs in many plants; Ammi sp.; Petroselinum sp.; TAN JIAO CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Whiteflower Hogfennel; Common Rue; Japanese Orixa; Common Sinodielsia; Divaricate Saposhnikovia; Taiwan Angelica;Peppertree Pricklyash ; Bambooleaf Seseli; Common Cnidium; Fig; Tomato; Bergamot Orange; White Chinaure
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
275727_ALDRICH4-Methoxy-7H-furo(3,2-g)(1)benzopyran-7-one4-Methoxy-7H-furo[3,2-g]benzopyran-7-one4-Methoxy-7H-furo[3,2-g]chromen-7-one4-Methoxyfuro[3,2-g]benzopyran-7-one4-Methoxyfuro[3,2-g]benzopyrane-7-one4-methoxy-7-furo[3,2-g][1]benzopyranone4-methoxy-7-furo[3,2-g]chromenone4-methoxyfuro[3,2-g]chromen-7-one484-20-8484B2084CN-09454FVK84C92X5-19-06-00004 (Beilstein Handbook Reference)5-Methoxy-6,7-furanocoumarin5-Methoxyfuranocoumarin5-Methoxypsoralen5-Methoxypsoralen (Bergapten)5-Methoxypsoralen (obsol.)5-Methoxypsoralen with ultraviolet A therapy5-Methoxypsoralen, 99%5-Mop5-methoxy-2H-furo[3,2-g]chromen-2-one5-methoxyfurano[3,2-g]chromen-2-one5-methoxypsoralene6-Hydroxy-4-methoxy-5-benzofuranacrylic acid, gamma-lactone65320_FLUKA7H-Furo[3, 4-methoxy-7H-Furo[3,2-g][1]benzopyran-7-one, 4-methoxy-A827532AB00052148_06AB00052148_07AB0019675AC-20189AC1L1DHUAC1Q47BCACon0_000984ACon1_001979AIDS031096AJ-09777AK134854AKOS000276715AN-9448ANW-42611AX8014410B2840BAS 00674110BDBM50067880BERGAPTANBG01521510BGEBZHIAGXMEMV-UHFFFAOYSA-NBRD-K12968785-001-02-6BRD-K12968785-001-03-4BRN 0019560BSPBio_002325BergaptenBergapten, analytical standardBergapteneBergaptene (DCF)Bio-0829C-11626C01557CAS-484-20-8CB-1199CC-24574CCG-39946CCRIS 4348CHEBI:18293CHEMBL24171CJ-00484CS-2234CTK3J2399D07521D0QR5GDB12216DS-2970DSSTox_CID_5560DSSTox_GSID_25560DSSTox_RID_77830DTXSID1025560DivK1c_000529EINECS 207-604-5FT-0603416GeralenHMS1923G13HMS2268M24HMS3652F19HMS501K11HSDB 3466HY-N0370HeraclinI14-13388IDI1_000529InChI=1/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1HKBio1_000529KBio2_001274KBio2_003842KBio2_006410KBio3_001545KBioGR_002055KBioSS_001274KS-00000GSDLS-1292M-9412MCULE-7768334865MEGxp0_000990MFCD00010272MLS002207272MLS002454380MolPort-000-880-879N1304NCGC00017357-01NCGC00017357-02NCGC00017357-03NCGC00017357-04NCGC00017357-05NCGC00017357-06NCGC00017357-07NCGC00017357-08NCGC00091582-01NCGC00091582-02NCGC00091582-03NCGC00091582-04NCGC00178705-01NCGC00178705-02NCGC00256998-01NCGC00259906-01NCI60_042121NINDS_000529NSC755877NSC95437O-MethylbergaptolOprea1_562364PentadermPentaderm (TN)Pharmakon1600-00300546PsoradermQ-100536RTR-017690SBI-0051583.P002SC-46077SCHEMBL50066SDCCGMLS-0066492.P001SMR000112435SPBio_000547SPECTRUM300546SR-05000002173SR-05000002173-2SR-05000002173-3SR-05000002173-5ST057259ST2411501STK333038Spectrum2_000534Spectrum3_000663Spectrum4_001478Spectrum5_000155Spectrum_000794TNP00299TR-017690Tox21_202357Tox21_303255UNII-4FVK84C92XV0122ZB002242ZINC00057731ZINC57731bmse000758s4239白芷Angelica dahurica1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing奥帕草;白花前胡;臭草;臭山羊;店芹;独活;防风;槁本属,繖形科;构棘;杭白芷;青椒;三叶防风;山西西风芹;蛇床子;无花果;西红柿;香柠檬;岩椒草AO PA CAO; BAI HUA QIAN HU; CHOU CAO; CHOU SHAN YANG; DIAN QIN; FANG FENG; HANG BAI ZHI; QING JIAO; SANYE FANG FENG; SHE CHUANG ZI; WU HUA GUO; FAN QIE; XIANG NING MENG; YAN JIAO CAO; Ammi sp; Heracleumsp.; Seseli sp.; Ligusticum sp.; Occurs in many plants; Ammi sp.; Petroselinum sp.; TAN JIAO CAOWhiteflower Hogfennel; Common Rue; Japanese Orixa; Common Sinodielsia; Divaricate Saposhnikovia; Taiwan Angelica;Peppertree Pricklyash ; Bambooleaf Seseli; Common Cnidium; Fig; Tomato; Bergamot Orange; White Chinaure
Cross References
Trusted external identifiers retained for this final record.
Cas
484-20-8
Hit
C1173
Herb
HBIN011775HBIN017911HBIN034297
Npass
NPC74539
Tcmid
230931576
Tcmsp
MOL001945
Sym Map
SMIT04280SMIT14460SMIT19348
Tcm Id
1028810289102901029110292102931029410295102961029712458124591378313784137851378613787137881387513876147141507215073151711517215230155581555915560155611556215563155641613016434164351643616437164381643917832178331783417835178361783717838178391784017841178421963319634196351963619637196381963921832218332183421835218362183721838218396343
Pub Chem
2355
Tcmbank
TCMBANKIN061695TCMBANKIN051604TCMBANKIN053755
Drug Bank
DB12216
Itcmdb Generated
ITX-INGREDIENT-B6ABE7E8CDD2ITX-INGREDIENT-4FDDEB46A6E6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.75
Jx
2.27493
Jy
2.40834
Bic
0.80751
Cic
0.25
Phi
1.92166
Sic
0.9375
Log D
2.187
Sc 0
16
Sc 1
18
Sc 2
26
Type
Other ingredients
Alog P
2.187
Chi 0
11.121
Chi 1
7.79202
Chi 2
7.0048
In Ch I
InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
Mol Wt
216.192
Pmi X
82.445
Cas Id
484-20-8
Energy
50.48
Sc 3 C
6
Sc 3 P
37
Smiles
COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
Zagreb
88
37 Flag
37
Chi 3 C
1.03025
Chi 3 P
6.19807
Chi V 0
8.51974
Chi V 1
4.77461
Chi V 2
3.40846
C Count
12
Kappa 1
11.1111
Kappa 2
4.34911
Kappa 3
1.86121
Mol Log P
2.547800000000001
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
56.928
Chi 3 Ch
0
Dipole X
-0.71898
Dipole Y
2.01327
Dipole Z
0.0001
Iac Mean
1.45914
In Ch Ikey
BGEBZHIAGXMEMV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
42.2085079242.20850842.209
Suppress
0
Tcm Name
白芷
Admet Bbb
-0.233
Chi V 3 C
0.36133
Chi V 3 P
2.51282
Es Sum D O
11.119
Es Sum T N
0
E Adj Equ
205.899
E Adj Mag
296.423
Hba Count
4
Hbd Count
0
Iac Total
35.0196
Jurs Rasa
0.67975
Jurs Rncg
0.27397
Jurs Rncs
3.87489
Jurs Rpcg
0.38529
Jurs Rpcs
3.8154
Jurs Rpsa
0.32024
Jurs Sasa
363.487
Jurs Tasa
247.081
Jurs Tpsa
116.406
Num Atoms
16
Num Bonds
18
Num Rings
3
Shadow Xy
60.2326
Shadow Xz
31.0691
Shadow Yz
24.0706
Shadow Nu
3.30598
Tcm Name2
AO PA CAO; BAI HUA QIAN HU; CHOU CAO; CHOU SHAN YANG; DIAN QIN; FANG FENG; HANG BAI ZHI; QING JIAO; SANYE FANG FENG; SHE CHUANG ZI; WU HUA GUO; FAN QIE; XIANG NING MENG; YAN JIAO CAO; Ammi sp; Heracleumsp.; Seseli sp.; Ligusticum sp.; Occurs in many plants; Ammi sp.; Petroselinum sp.; TAN JIAO CAO
V Adj Equ
149.984
V Adj Mag
186.117
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/白芷/Angelica dahurica/structure/bergapten.mol2
Reference
2, 5, 268, 344, 507, 542, 549, 551, 658, 660, 1454, 3025, 4071, 4305, 4774, 5486, 5501, 5508
Chi V 3 Ch
0
Dipole Mag
2.1378
Es Sum Aa N
0
Es Sum Aa O
5.266
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
10.402
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.32563
Kappa 2 Am
3.29699
Kappa 3 Am
1.31648
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.08
Es Sum Aa Nh
0
Es Sum Aaa C
1.502
Es Sum Aas C
1.882
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.058
Es Sum Dss C
-0.389
Es Sum S Ch3
1.575
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
52.904
Jurs Dpsa 3
42.5414
Jurs Fnsa 1
0.42722
Jurs Fnsa 2
-0.54249
Jurs Fnsa 3
-0.08871
Jurs Fpsa 1
0.57277
Jurs Fpsa 2
0.43178
Jurs Fpsa 3
0.02833
Jurs Pnsa 1
155.292
Jurs Pnsa 2
-197.187
Jurs Pnsa 3
-32.2419
Jurs Ppsa 1
208.196
Jurs Ppsa 3
10.2996
Jurs Wnsa 1
56.4465
Jurs Wnsa 2
-71.6748
Jurs Wnsa 3
-11.7195
Jurs Wpsa 1
75.6764
Jurs Wpsa 3
3.74376
Num Pi Bonds
0
Tcm Name En
Angelica dahurica
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
47.715
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
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
0
Admet Alog P98
2.187
Admet Ext Ppb
-0.685739
Drug Likeness
0.586
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
3
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
15
Organic Count
16
Rad Of Gyration
2.65815
Shadow Xyfrac
0.61164
Shadow Xzfrac
0.81286
Shadow Yzfrac
0.80808
Strain Energy
23.3
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
216.042
Molecular Sasa
378.314
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.241
Shadow Ylength
8.76048
Shadow Zlength
3.40019
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
2
Isomeric Smiles
COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
Molecular Savol
339.225
Molecule Weight
216.2
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.03721
Admet Solubility
-3.694
Canonical Smiles
COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
Herb Alias Names
Bergapten5-Methoxypsoralen484-20-8bergapteneHeraclin4-Methoxy-7H-furo[3,2-g]chromen-7-oneBERGAPTANPsoraderm5-Mop
Minimized Energy
27.18
Molecular Volume
158.12
Molecular Weight
216.19 g/mol
Num Macro Chains
0
Molecular Formula
C12H8O4
Molecular Formula
C12H8O4
Num Rotatable Bonds
1
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
16
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
72.2907
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.055
Admet Ext Hepatotoxic
0.408682
Admet Unknown Alog P98
0
Molecular Surface Area
203.83
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
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
48.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.191
Admet Ext Ppb Applicability#Md
11.2361
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.8321
Admet Ext Ppb Applicability#Mdpvalue
0.366718
Molecular Fractional Polar Surface Area
0.238
Admet Ext Hepatotoxic Applicability#Md
10.221
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000003
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.054473