ITCMDBv1
IngredientID 17246

Senkyunolide i

C12H16O4

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Herb: 11Ingredient: 1Target: 12Links: 23
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17246
Core Entity Id
22337
Source Entity Count
1
Preferred Name
Senkyunolide i
Name En
Pubchem Id
10036567
Smiles Canonical
CCC/C=C1/CC(=O)C2=C1CC[C@@H](O)[C@H]2O
Molecular Formula
C12H16O4
Molecular Weight
224.2560
Inchikey
DQNGMIQSXNGHOA-GMUFXDHJSA-N
Inchi
InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4+
Isomeric Smiles
CCC/C=C/1\C2=C(C(C(CC2)O)O)C(=O)O1
Cas Id
94596-27-7
Ob Score
26.7810
Mol Logp
1.0394
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
2
Drug Likeness
0.6880
Polar Surface Area
57.5300
Molecular Volume
187.6200
Alogp
1.3160

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(3E,6S,7R)-3-Butylidene-6,7-Dihydroxy-4,5,6,7-Tetrahydroisobenzofuran-1-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3Z,6S,7S)-3-Butylidene-6,7-Dihydroxy-4,5,6,7-Tetrahydroisobenzofuran-1-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Senkyunolide I
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3E,6S,7R)-3-Butylidene-6,7-Dihydroxy-4,5,6,7-Tetrahydroisobenzofuran-1-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3E,6S,7R)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydroisobenzofuran-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3Z,6S,7S)-3-Butylidene-6,7-Dihydroxy-4,5,6,7-Tetrahydroisobenzofuran-1-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3Z,6S,7S)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydroisobenzofuran-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3e,6s,7r)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydroisobenzofuran-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3e,6s,7r)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydroisobenzofuran-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3z,6s,7s)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydroisobenzofuran-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3z,6s,7s)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydroisobenzofuran-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydroxyligustilide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydroxyligustilide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ligustilide; 6,7-dihydro,6s,7r-dihydroxy
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ligustilide; 6,7-dihydro,6s,7r-dihydroxy
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Senkyunolide H
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Senkyunolide H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Senkyunolide H
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Senkyunolide I
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Senkyunolide I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Senkyunolide i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Senkyunolide i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dihydroxyligustilide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ligustilide; 6,7-dihydro,6s,7r-dihydroxy
Role
preferred
Source
TCMBank
Preferred
Yes
Name
senkyunolide,i
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
槁本; 茶芎; 川芎; 当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
茯苓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAO BEN; CHA XIONG; CHUAN XIONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Ligusticum; Chaxiong Ligusticum; CHUAN XIONG; (Wallich Ligusticum); Angelica sinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Poria cocos
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3E)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3E)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3E,6S,7R)-3-Butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3E,6S,7R)-3-Butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3E,6S,7R)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3Z,6S,7S)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3Z,6S,7S)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3Z,6S,7S)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-Ligustilidiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-Ligustilidiol
Role
alias
Source
HERB_v2
Preferred
No
Name
1(3H)-Isobenzofuranone, 3-butylidene-4,5,6,7-tetrahydro-6,7-dihydroxy-, (3Z,6R,7R)-rel-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1(3H)-Isobenzofuranone, 3-butylidene-4,5,6,7-tetrahydro-6,7-dihydroxy-, (3Z,6R,7R)-rel-
Role
alias
Source
HERB_v2
Preferred
No
Name
12PJ07292V
Role
alias
Source
itcmdb_public
Preferred
No
Name
12PJ07292V
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dihydroxyligustilide
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dihydroxyligustilide
Role
alias
Source
itcmdb_public
Preferred
No
Name
94596-27-7
Role
alias
Source
HERB_v2
Preferred
No
Name
94596-27-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
94596-28-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
94596-28-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL513448
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL513448
Role
alias
Source
HERB_v2
Preferred
No
Name
Ligustilidiol
Role
alias
Source
HERB_v2
Preferred
No
Name
Ligustilidiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ligustilidiol, (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ligustilidiol, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17552279
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17552279
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL21315819
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL21315819
Role
alias
Source
itcmdb_public
Preferred
No
Name
Senkyunolide H
Role
alias
Source
itcmdb_public
Preferred
No
Name
Senkyunolide-H
Role
alias
Source
HERB_v2
Preferred
No
Name
Trans-6,7-dihydroxyligustilide
Role
alias
Source
HERB_v2
Preferred
No
Name
Trans-6,7-dihydroxyligustilide
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-12PJ07292V
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-12PJ07292V
Role
alias
Source
itcmdb_public
Preferred
No
Name
senkyunolide H
Role
alias
Source
TCMBank
Preferred
No
Name
senkyunolide I
Role
alias
Source
HERB_v2
Preferred
No
Name
senkyunolide I
Role
alias
Source
itcmdb_public
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.利水消肿药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
water-draining and swelling-dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3E,6S,7R)-3-Butylidene-6,7-Dihydroxy-4,5,6,7-Tetrahydroisobenzofuran-1-One(3Z,6S,7S)-3-Butylidene-6,7-Dihydroxy-4,5,6,7-Tetrahydroisobenzofuran-1-OneDihydroxyligustilideLigustilide; 6,7-dihydro,6s,7r-dihydroxySenkyunolide Hsenkyunolide,i槁本; 茶芎; 川芎; 当归茯苓GAO BEN; CHA XIONG; CHUAN XIONGChinese Ligusticum; Chaxiong Ligusticum; CHUAN XIONG; (Wallich Ligusticum); Angelica sinensisPoria cocos(3E)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one(3E,6S,7R)-3-Butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one(3Z,6S,7S)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one(Z)-Ligustilidiol1(3H)-Isobenzofuranone, 3-butylidene-4,5,6,7-tetrahydro-6,7-dihydroxy-, (3Z,6R,7R)-rel-12PJ07292V6,7-Dihydroxyligustilide94596-27-794596-28-8CHEMBL513448LigustilidiolLigustilidiol, (Z)-SCHEMBL17552279SCHEMBL21315819Senkyunolide-HTrans-6,7-dihydroxyligustilideUNII-12PJ07292V4.利水渗湿药(27-27)8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinaldampness-resolving medicinal1.利水消肿药(11-11)1.活血止痛药(7-7)blood-activating analgesic medicinalwater-draining and swelling-dispersing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
94596-27-7
Herb
HBIN008452HBIN009767HBIN024012HBIN033199HBIN043733HBIN043734
Npass
NPC114345NPC2082
Tcmid
197233253433445
Tcmsp
MOL002210MOL004705
Sym Map
SMIT04502SMIT06572SMIT17670SMIT26758
Tcm Id
2978
Pub Chem
1003656711521428131874235131954670139650883025856531670453212516433088
Tcmbank
TCMBANKIN002048TCMBANKIN024324TCMBANKIN024608TCMBANKIN041098TCMBANKIN050622TCMBANKIN053372TCMBANKIN060782
Etcm Ingredient
Senkyunolide Hsenkyunolide,i
Itcmdb Generated
ITX-INGREDIENT-02A6B04C83CDITX-INGREDIENT-0EC9C5AE66B8ITX-INGREDIENT-2FA1FC815A15ITX-INGREDIENT-BFE583423FECITX-INGREDIENT-E648DB66FAA2ITX-INGREDIENT-EC0E2298489C

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.75
Jx
2.232182.26689
Jy
2.325192.33651
Bic
0.86766
Cic
0.25
Phi
3.23183.26061
Sic
0.9375
Log D
1.3161.57
Sc 0
16
Sc 1
17
Sc 2
24
Type
Blood ingredientsBlood ingredients,Other ingredientsOther ingredients
Alog P
1.3161.57
Chi 0
11.7067
Chi 1
7.64706
Chi 2
6.77025
In Ch I
InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4+InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4+/t8-,11-/m0/s1InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4-/t8-,11+/m0/s1
Mol Wt
224.2559999999999
Pmi X
89.418191.413492.6088
Cas Id
94596-27-7
Energy
20.2224.2624.76
Sc 3 C
6
Sc 3 P
33
Smiles
C1([H])([H])C([H])([H])C(\C(=C([H])/C([H])([H])C([H])([H])C([H])([H])[H])\C([H])([H])C2=O)=C2[C@]([H])(O[H])[C@]1([H])O[H]C1([H])([H])C([H])([H])C(\C(=C([H])/C([H])([H])C([H])([H])C([H])([H])[H])\OC2=O)=C2[C@@]([H])(O[H])[C@@]1([H])O[H]C1([H])([H])C([H])([H])C(\C(=C([H])/C([H])([H])C([H])([H])C([H])([H])[H])\OC2=O)=C2[C@]([H])(O[H])[C@@]1([H])O[H]CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1
Zagreb
82
37 Flag
37
Chi 3 C
1.07771
Chi 3 P
5.81998
Chi V 0
9.27149.57026
Chi V 1
5.666615.96546
Chi V 2
4.189654.56107
C Count
1213
Kappa 1
12.4567
Kappa 2
5.10416
Kappa 3
2.33976
Mol Log P
1.0394
N Count
0
O Count
34
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
59.80162.856
Chi 3 Ch
0
Dipole X
-2.14157-2.5016-2.84927
Dipole Y
-0.18669-1.07266-1.64875
Dipole Z
-1.709130.571021.45988
Iac Mean
1.325131.40563
In Ch Ikey
DQNGMIQSXNGHOA-GMUFXDHJSA-NDQNGMIQSXNGHOA-JXQVETIVSA-NDQNGMIQSXNGHOA-RUDMXATFSA-N
Is Chiral
0
Ob Score
26.78126.7811979826.78119834.34334.3431399834.34314
Suppress
0
Tcm Name
川芎;当归槁本; 茶芎; 川芎; 当归茯苓
Admet Bbb
-0.601-0.821
Chi V 3 C
0.441090.51473
Chi V 3 P
3.013853.39389
Es Sum D O
11.54611.768
Es Sum T N
0
E Adj Equ
187.469
E Adj Mag
268.078
Hba Count
12
Hbd Count
2
Iac Total
44.980445.0545
Jurs Rasa
0.588950.602110.68091
Jurs Rncg
0.249870.27412
Jurs Rncs
11.56611.67312.571
Jurs Rpcg
0.390320.46386
Jurs Rpcs
2.733973.921274.48145
Jurs Rpsa
0.319080.397880.41104
Jurs Sasa
396.97397.518402.949
Jurs Tasa
233.797239.352274.374
Jurs Tpsa
128.575158.166163.172
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
62.024162.917264.5077
Shadow Xz
37.355440.023440.2064
Shadow Yz
25.237427.512327.5411
Shadow Nu
2.400442.407062.93139
Tcm Name2
GAO BEN; CHA XIONG; CHUAN XIONG
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/7653.mol2; /TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/senkyunolide H.mol2; /TCM_database/13.补虚药(60-62)/3.补血药 (6-7)/当归/structure/3D/Senkyunolide H.mol2/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/茯苓/Structure/senkyunolide I.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/Senkyunolide I.mol2
Reference
531, 660, 1596, 1600
Chi V 3 Ch
0
Dipole Mag
2.762382.902423.49141
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
19.21919.354
Es Sum Ss O
05.106
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.513511.5523
Kappa 2 Am
4.491164.51595
Kappa 3 Am
1.990852.00475
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
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
1.8792.101
Es Sum Dss C
1.0912.536
Es Sum S Ch3
2.0442.099
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-263.347-310.569-312.436
Jurs Dpsa 3
60.538864.793566.0615
Jurs Fnsa 1
0.826770.890630.89352
Jurs Fnsa 2
-1.17636-1.39021-1.39472
Jurs Fnsa 3
-0.13836-0.14805-0.15224
Jurs Fpsa 1
0.106470.109360.17322
Jurs Fpsa 2
0.068120.069960.07354
Jurs Fpsa 3
0.011880.014170.01494
Jurs Pnsa 1
333.148354.043354.703
Jurs Pnsa 2
-474.012-552.63-553.659
Jurs Pnsa 3
-55.7504-58.8518-60.4343
Jurs Ppsa 1
42.267143.474769.8011
Jurs Ppsa 3
4.788325.627235.94172
Jurs Wnsa 1
134.242140.739140.806
Jurs Wnsa 2
-191.003-219.68-219.786
Jurs Wnsa 3
-22.4646-23.3947-23.9906
Jurs Wpsa 1
16.778717.28228.1263
Jurs Wpsa 3
1.929452.233842.36194
Num Pi Bonds
0
Tcm Name En
CHUAN XIONG;Angelica sinensisChinese Ligusticum; Chaxiong Ligusticum; CHUAN XIONG; (Wallich Ligusticum); Angelica sinensisPoria cocos
Level1 Name
4.利水渗湿药(27-27)8.活血化瘀药(33-33)8.活血化瘀药(33-33); 13.补虚药(60-62)
Level2 Name
1.利水消肿药(11-11)1.活血止痛药(7-7)1.活血止痛药(7-7); 3.补血药 (6-7)
Admet Psa 2 D
58.93167.861
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
01
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.893.711
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.74-1.945
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
34
Num H Donors
2
Admet Alog P98
1.3161.57
Admet Ext Ppb
-2.36054-4.55162
Drug Likeness
0.688
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
4
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
1618
Num Ring Bonds
10
Organic Count
16
Rad Of Gyration
2.202482.254512.26919
Shadow Xyfrac
0.606370.621380.63172
Shadow Xzfrac
0.645160.645640.73118
Shadow Yzfrac
0.647430.652930.72448
Strain Energy
2.796.716.78
Es Count Ss Ch2
45
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
222.126224.105
Molecular Sasa
399.817407.907
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.198412.237712.2478
Shadow Ylength
8.300448.344238.35144
Shadow Zlength
4.174715.081745.08825
Level1 Name En
blood-activating and stasis-resolving medicinaldampness-resolving medicinal
Level2 Name En
blood-activating analgesic medicinalblood-activating analgesic medicinal; blood-tonifying medicinalwater-draining and swelling-dispersing medicinal
Admet Bbb Level
3
Isomeric Smiles
CCC/C=C/1\C2=C(C(C(CC2)O)O)C(=O)O1CCC/C=C/1\C2=C([C@H]([C@H](CC2)O)O)C(=O)O1CCC/C=C\1/C2=C([C@@H]([C@H](CC2)O)O)C(=O)O1
Molecular Savol
347.577353.183
Molecule Weight
224.28
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
34
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.20535-3.77995
Admet Solubility
-1.666-1.712
Canonical Smiles
CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1
Herb Alias Names
Senkyunolide-HSenkyunolide H94596-27-7CHEMBL513448(3E,6S,7R)-3-Butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
Minimized Energy
17.4317.5517.98
Molecular Weight
222.130224.100
Molecular Volume
187.62189.33192.76
Molecular Weight
222.28224.25224.25 g/mol224.253
Molecule Formula
C12H16O4
Num Macro Chains
0
Molecular Formula
C12H16O4C13H18O3
Molecular Formula
C12H16O4C13H18O3
Molecular Formula
C12H16O4
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
114.494120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.708-1.989
Admet Ext Hepatotoxic
-5.28983-7.08663
Admet Unknown Alog P98
0
Molecular Surface Area
226.19232.77
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
34
Molecular Polar Surface Area
57.5366.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.280.301
Admet Ext Ppb Applicability#Md
10.463312.2869
Fda Maximum Daily Dose (Fdamdd)
0.6360.892
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.501419.84734
Admet Ext Ppb Applicability#Mdpvalue
0.0475690.751324
Molecular Fractional Polar Surface Area
0.2470.295
Admet Ext Hepatotoxic Applicability#Md
9.782599.87048
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.1451770.227397
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.1179740.140284
Quantitative Estimate Of Drug Likeness（Qed）
0.6890.715