Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 8Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10785
- Core Entity Id
- 15151
- Source Entity Count
- 1
- Preferred Name
- Angelic acid
- Name En
- Pubchem Id
- 643915
- Smiles Canonical
- CC=C(C)C(=O)O
- Molecular Formula
- C5H8O2
- Molecular Weight
- 100.1170
- Inchikey
- UIERETOOQGIECD-ARJAWSKDSA-N
- Inchi
- InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3-
- Isomeric Smiles
- C/C=C(/C)\C(=O)O
- Cas Id
- 565-63-9
- Ob Score
- 77.3230
- Mol Logp
- 1.0372
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5000
- Polar Surface Area
- 37.2900
- Molecular Volume
- 90.2000
- Alogp
- 1.3410
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Angelic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Angelic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Angelic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Angelic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Angelic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2Z)-2-Methyl-2-butenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-2-methylbut-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-2-methylbut-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2Z)-2-methylbut-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z) CH3CH=C(CH3)COOH
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-2-Methyl-2-butenoic Acid
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-2-methylbut-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-2-methylbut-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-2-methylbut-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenoic acid, 2-methyl-, (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butenoic acid, 2-methyl-, (Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenoic acid, 2-methyl-, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-(2Z)-2-butenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-(Z)-2-Butenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-(Z)-Crotonic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-2-butenoic acid, cis
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methylisocrotonic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methylisocrotonic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methylisocrotonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-butenoic acid, 2-methyl-, (2Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-butenoic acid, 2-methyl-, (2Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-butenoic acid, 2-methyl-, (2Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methyl-2Z-butenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methyl-2Z-butenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyl-2Z-butenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
54U4ZPB36F
Role
alias
Source
TCMBank
Preferred
No
Name
565-63-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
565-63-9
Role
alias
Source
TCMBank
Preferred
No
Name
565-63-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1LD88O
Role
alias
Source
TCMBank
Preferred
No
Name
AK307425
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS003662964
Role
alias
Source
TCMBank
Preferred
No
Name
ALD-N035924
Role
alias
Source
TCMBank
Preferred
No
Name
Angelicasaeure
Role
alias
Source
TCMBank
Preferred
No
Name
Angelicasaeure
Role
alias
Source
HERB_v2
Preferred
No
Name
Angelicasaeure
Role
alias
Source
itcmdb_public
Preferred
No
Name
Angelikasaeure
Role
alias
Source
TCMBank
Preferred
No
Name
Angelikasaure
Role
alias
Source
TCMBank
Preferred
No
Name
BBL012257
Role
alias
Source
TCMBank
Preferred
No
Name
CC-24130
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:36431
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL55941
Role
alias
Source
TCMBank
Preferred
No
Name
Crotonic acid, 2-methyl-, (Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
Crotonic acid, 2-methyl-, (Z)- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
DB-007259
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 209-284-2
Role
alias
Source
TCMBank
Preferred
No
Name
H6239
Role
alias
Source
TCMBank
Preferred
No
Name
I14-108119
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3
Role
alias
Source
TCMBank
Preferred
No
Name
KB-47402
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA01020029
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00002654
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-006-111-892
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 96885
Role
alias
Source
TCMBank
Preferred
No
Name
Q-201832
Role
alias
Source
TCMBank
Preferred
No
Name
SBB071598
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL133954
Role
alias
Source
TCMBank
Preferred
No
Name
ST088024
Role
alias
Source
TCMBank
Preferred
No
Name
STL163578
Role
alias
Source
TCMBank
Preferred
No
Name
TR-019840
Role
alias
Source
TCMBank
Preferred
No
Name
UIERETOOQGIECD-ARJAWSKDSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-54U4ZPB36F
Role
alias
Source
TCMBank
Preferred
No
Name
Z-2-methylcrotonic acid
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC897447
Role
alias
Source
TCMBank
Preferred
No
Name
ZX-AT028248
Role
alias
Source
TCMBank
Preferred
No
Name
acide angelique
Role
alias
Source
TCMBank
Preferred
No
Name
acido angelico
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-methylisocrotonic acid
Role
alias
Source
TCMBank
Preferred
No
Name
angelic acid
Role
alias
Source
TCMBank
Preferred
No
Name
cis-2,3-dimethylacrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
cis-2-Methyl-2-butenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-2-Methyl-2-butenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
cis-2-Methyl-2-butenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-2-dimethylcrotonic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Tiglic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tiglic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
tiglic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E)-2-methylbut-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-2,3-Dimethylacrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-2-Methyl-2-butenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-2-Methylbut-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-2-Methylcrotonic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-2-methyl-2-Butenoate
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-2-methylbut-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
13201-46-2
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-Dimethylacrylic acid, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenoic acid, 2-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenoic acid, 2-methyl-, (2E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenoic acid, 2-methyl-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenoic acid, 2-methyl-, (E)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-2-butenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-2-butenoic acid, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-methyl-2E-butenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-methylbut-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-02-00-01552 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
80-59-1
Role
alias
Source
HERB_v2
Preferred
No
Name
89450_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
A839954
Role
alias
Source
TCMBank
Preferred
No
Name
AC1ODZB2
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-36118
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1236500
Role
alias
Source
TCMBank
Preferred
No
Name
C08279
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:36432
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:9592
Role
alias
Source
TCMBank
Preferred
No
Name
Cevadic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Crotonic acid, 2-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Crotonic acid, 2-methyl-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 201-295-0
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 236-167-3
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3599
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA01020030
Role
alias
Source
TCMBank
Preferred
No
Name
NSC44235
Role
alias
Source
TCMBank
Preferred
No
Name
NSC8999
Role
alias
Source
TCMBank
Preferred
No
Name
ST5307929
Role
alias
Source
TCMBank
Preferred
No
Name
T35203_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
Tiglinic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Tiglinsaeure
Role
alias
Source
TCMBank
Preferred
No
Name
W359904_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
alpha,beta-dimethyl acrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Methylcrotonic acid, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-methylcrotonic acid
Role
alias
Source
TCMBank
Preferred
No
Name
tiglicacid
Role
alias
Source
TCMBank
Preferred
No
Name
trans-.alpha.,.beta.-Dimethylacrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
trans-2,3-Dimethylacrylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2-Methyl-2-butenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2-Methylcrotonic acid
Role
alias
Source
TCMBank
Preferred
No
Name
蜂斗菜;独活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FENG DOU CAI;DU HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Butterbur;Doubleteeth Pubescent Angelica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
独活;巴豆;圆当归;南鹤虱
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU HUO;BA DOU;YUAN DANG GUI;NAN HE SHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
DoubIeteeth Pubescent AngeIica;Purging Croton;AngeIica;Wild Carrot Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2Z)-2-Methyl-2-butenoic acid(2Z)-2-methylbut-2-enoic acid(Z) CH3CH=C(CH3)COOH(Z)-2-Methyl-2-butenoic Acid(Z)-2-methylbut-2-enoic acid2-Butenoic acid, 2-methyl-, (Z)-2-Methyl-(2Z)-2-butenoic acid2-Methyl-(Z)-2-Butenoic acid2-Methyl-(Z)-Crotonic acid2-Methyl-2-butenoic acid, cis2-Methylisocrotonic acid2-butenoic acid, 2-methyl-, (2Z)-2-methyl-2Z-butenoic acid54U4ZPB36F565-63-9AC1LD88OAK307425AKOS003662964ALD-N035924AngelicasaeureAngelikasaeureAngelikasaureBBL012257CC-24130CHEBI:36431CHEMBL55941Crotonic acid, 2-methyl-, (Z)-Crotonic acid, 2-methyl-, (Z)- (8CI)DB-007259EINECS 209-284-2H6239I14-108119InChI=1/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3KB-47402LMFA01020029MFCD00002654MolPort-006-111-892NSC 96885Q-201832SBB071598SCHEMBL133954ST088024STL163578TR-019840UIERETOOQGIECD-ARJAWSKDSA-NUNII-54U4ZPB36FZ-2-methylcrotonic acidZINC897447ZX-AT028248acide angeliqueacido angelicoalpha-methylisocrotonic acidcis-2,3-dimethylacrylic acidcis-2-Methyl-2-butenoic acidcis-2-dimethylcrotonic acidTiglic Acid(2E)-2-methylbut-2-enoic acid(E)-2,3-Dimethylacrylic acid(E)-2-Methyl-2-butenoic acid(E)-2-Methylbut-2-enoic acid(E)-2-Methylcrotonic acid(E)-2-methyl-2-Butenoate(E)-2-methylbut-2-enoate13201-46-22,3-Dimethylacrylic acid, (E)-2-Butenoic acid, 2-methyl-2-Butenoic acid, 2-methyl-, (2E)-2-Butenoic acid, 2-methyl-, (E)-2-Butenoic acid, 2-methyl-, (E)- (9CI)2-Methyl-2-butenoic acid2-Methyl-2-butenoic acid, (E)-2-methyl-2E-butenoic acid2-methylbut-2-enoic acid4-02-00-01552 (Beilstein Handbook Reference)80-59-189450_FLUKAA839954AC1ODZB2AI3-36118BRN 1236500C08279CHEBI:36432CHEBI:9592Cevadic acidCrotonic acid, 2-methyl-Crotonic acid, 2-methyl-, (E)-EINECS 201-295-0EINECS 236-167-3FEMA No. 3599LMFA01020030NSC44235NSC8999ST5307929T35203_ALDRICHTiglinic acidTiglinsaeureW359904_ALDRICHalpha,beta-dimethyl acrylic acidalpha-Methylcrotonic acid, (E)-alpha-methylcrotonic acidtiglicacidtrans-.alpha.,.beta.-Dimethylacrylic acidtrans-2,3-Dimethylacrylic acidtrans-2-Methyl-2-butenoic acidtrans-2-Methylcrotonic acid蜂斗菜;独活FENG DOU CAI;DU HUOJapanese Butterbur;Doubleteeth Pubescent Angelica独活;巴豆;圆当归;南鹤虱DU HUO;BA DOU;YUAN DANG GUI;NAN HE SHIDoubIeteeth Pubescent AngeIica;Purging Croton;AngeIica;Wild Carrot Fruit
Cross References
Trusted external identifiers retained for this final record.
Cas
565-63-913201-46-2
Herb
HBIN016083HBIN046409
Npass
NPC95952NPC64022
Tcmid
1188306042135523928
Tcmsp
MOL004779MOL001639
Sym Map
SMIT06635SMIT14296SMIT19093SMIT01945SMIT02669SMIT04022
Tcm Id
1953819539215516790481
Pub Chem
643915125468
Tcmbank
TCMBANKIN001067TCMBANKIN017180TCMBANKIN055093TCMBANKIN057429
Etcm Ingredient
Angelic acid
Itcmdb Generated
ITX-INGREDIENT-EF8F868119BEITX-INGREDIENT-F88994A4EE6AITX-INGREDIENT-E87FE7C47A1E
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.52164
Jx
3.67247
Jy
3.86357
Bic
0.84054
Cic
0.28571
Phi
2.29985
Sic
0.89822
Log D
-0.112
Sc 0
7
Sc 1
6
Sc 2
7
Alog P
1.341
Chi 0
5.8618
Chi 1
3.18073
Chi 2
2.62954
In Ch I
InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3-
Mol Wt
100.117
Pmi X
19.1601
Cas Id
565-63-9
Energy
3.6
Sc 3 C
2
Sc 3 P
6
Smiles
CC=C(C)C(=O)O
Zagreb
26
Chi 3 C
0.56903
Chi 3 P
1.78202
Chi V 0
4.43281
Chi V 1
2.04375
Chi V 2
1.27684
Kappa 1
7
Kappa 2
3.06122
Kappa 3
2.66666
Mol Log P
1.0372
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
27.322
Chi 3 Ch
0
Dipole X
-0.10958
Dipole Y
0.33653
Dipole Z
-0.00015
Iac Mean
1.39958
In Ch Ikey
UIERETOOQGIECD-ARJAWSKDSA-N
Is Chiral
0
Ob Score
77.32377.32323277.32323225
Suppress
1
Tcm Name
蜂斗菜;独活
Admet Bbb
-0.343
Chi V 3 C
0.18998
Chi V 3 P
0.77035
Es Sum D O
9.862
Es Sum T N
0
E Adj Equ
34.7068
E Adj Mag
53.303
Hba Count
1
Hbd Count
0
Iac Total
20.9937
Jurs Rasa
0.61555
Jurs Rncg
0.43847
Jurs Rncs
20.7656
Jurs Rpcg
0.94386
Jurs Rpcs
9.80259
Jurs Rpsa
0.38444
Jurs Sasa
247.193
Jurs Tasa
152.162
Jurs Tpsa
95.0311
Num Atoms
7
Num Bonds
6
Num Rings
0
Shadow Xy
32.1268
Shadow Xz
19.8651
Shadow Yz
18.1815
Shadow Nu
2.20922
Tcm Name2
FENG DOU CAI;DU HUO
V Adj Equ
39.3515
V Adj Mag
43.0196
Mol2 Path
/TCM_database/2003_3d_all/456.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.35392
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
8.113
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.36999
Kappa 2 Am
2.5273
Kappa 3 Am
2.11487
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.557
Es Sum Dss C
-0.456
Es Sum S Ch3
3.255
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-214.345
Jurs Dpsa 3
35.3321
Jurs Fnsa 1
0.93355
Jurs Fnsa 2
-0.69864
Jurs Fnsa 3
-0.13054
Jurs Fpsa 1
0.06644
Jurs Fpsa 2
0.02008
Jurs Fpsa 3
0.0124
Jurs Pnsa 1
230.769
Jurs Pnsa 2
-172.699
Jurs Pnsa 3
-32.2666
Jurs Ppsa 1
16.4238
Jurs Ppsa 3
3.06548
Jurs Wnsa 1
57.0443
Jurs Wnsa 2
-42.6898
Jurs Wnsa 3
-7.97606
Jurs Wpsa 1
4.05983
Jurs Wpsa 3
0.75776
Num Pi Bonds
0
Tcm Name En
Japanese Butterbur;Doubleteeth Pubescent Angelica
Admet Psa 2 D
38.116
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
0
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
2
Num H Donors
1
Admet Alog P98
1.341
Admet Ext Ppb
-2.0482
Drug Likeness
0.5
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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
1
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
0
Organic Count
7
Rad Of Gyration
1.46015
Shadow Xyfrac
0.61954
Shadow Xzfrac
0.77777
Shadow Yzfrac
0.7746
Strain Energy
1.63
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
100.052
Molecular Sasa
263.88
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.51168
Shadow Ylength
6.90326
Shadow Zlength
3.40013
Admet Bbb Level
2
Isomeric Smiles
C/C=C(/C)\C(=O)O
Molecular Savol
231.037
Molecule Weight
100.13
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.57929
Admet Solubility
-1.027
Canonical Smiles
CC=C(C)C(=O)O
Herb Alias Names
565-63-92-Methylisocrotonic acid(Z)-2-methylbut-2-enoic acid(2Z)-2-methylbut-2-enoic acidcis-2-Methyl-2-butenoic acid2-Butenoic acid, 2-methyl-, (Z)-2-butenoic acid, 2-methyl-, (2Z)-2-methyl-2Z-butenoic acidAngelicasaeure
Minimized Energy
1.97
Molecular Weight
100.050
Molecular Volume
90.2
Molecular Weight
100.12
Molecule Formula
C5H8O2
Num Macro Chains
0
Molecular Formula
C5H8O2
Molecular Formula
C5H8O2
Molecular Formula
C5H8O2
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
7
Num Explicit Bonds
6
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
6635.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
1
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.884
Admet Ext Hepatotoxic
-2.38013
Admet Unknown Alog P98
0
Molecular Surface Area
128.05
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.299
Admet Ext Ppb Applicability#Md
9.22694
Fda Maximum Daily Dose (Fdamdd)
0.015
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.4126
Admet Ext Ppb Applicability#Mdpvalue
0.991654
Molecular Fractional Polar Surface Area
0.291
Admet Ext Hepatotoxic Applicability#Md
7.73698
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.009994
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.941513
Quantitative Estimate Of Drug Likeness（Qed）
0.500