ITCMDBv1
IngredientID 21507

Hinokinin

C20H18O6

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Herb: 12Ingredient: 1Target: 13Links: 26
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21507
Core Entity Id
27090
Source Entity Count
1
Preferred Name
Hinokinin
Name En
Pubchem Id
11002708
Smiles Canonical
O=C1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1Cc1ccc2c(c1)OCO2
Molecular Formula
C20H18O6
Molecular Weight
354.3580
Inchikey
DDWGQGZPYDSYEL-LSDHHAIUSA-N
Inchi
InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m0/s1
Isomeric Smiles
C1[C@@H]([C@H](C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
Cas Id
26543-89-5
Ob Score
56.5000
Mol Logp
2.7184
Num H Donors
0
Num H Acceptors
6
Num Rotatable Bonds
4
Drug Likeness
0.7870
Polar Surface Area
63.2200
Molecular Volume
268.5600
Alogp
3.5710

Names

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

Name
(+)-hinokinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-hinokinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-Hinokinin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hinokinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hinokinin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
披针形荛花*
Role
TCM_name
Source
TCMBank
Preferred
No
Name
日本扁柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PI ZHEN XING YAO HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
RI BEN BIAN BAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hinoki FaIse Cypress
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Lanceolate Stringbush*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Hinokinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-hinoquinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4R)-3,4-Bis(benzo[d][1,3]dioxol-5-ylmethyl)dihydrofuran-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4R)-3,4-Bis(benzo[d][1,3]dioxol-5-ylmethyl)dihydrofuran-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-2-tetrahydrofuranone
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)dihydrofuran-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)dihydrofuran-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)tetrahydrofuran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,4S)-3,4-BIS(2H-1,3-BENZODIOXOL-5-YLMETHYL)OXOLAN-2-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
2(3H)-Furanone, 3,4-bis(1,3-benzodioxol-5-ylmethyl)dihydro-, (3R-trans)-
Role
alias
Source
TCMBank
Preferred
No
Name
2(3H)-Furanone, 3,4-bis(1,3-benzodioxol-5-ylmethyl)dihydro-, (3S,4S)-
Role
alias
Source
TCMBank
Preferred
No
Name
2(3H)-Furanone, dihydro-3,4-dipiperonyl-, trans-(-)-
Role
alias
Source
TCMBank
Preferred
No
Name
26543-89-5
Role
alias
Source
TCMBank
Preferred
No
Name
26543-89-5
Role
alias
Source
HERB_v2
Preferred
No
Name
26543-89-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-Bis(1,3-benzodioxol-5-ylmethyl)dihydro-2(3H)-furanone #
Role
alias
Source
TCMBank
Preferred
No
Name
580-73-4
Role
alias
Source
TCMBank
Preferred
No
Name
C10627
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:5722
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5722
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL180970
Role
alias
Source
TCMBank
Preferred
No
Name
CTK1F0599
Role
alias
Source
TCMBank
Preferred
No
Name
Cubebinolide
Role
alias
Source
HERB_v2
Preferred
No
Name
Cubebinolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cubebinolide
Role
alias
Source
TCMBank
Preferred
No
Name
DDWGQGZPYDSYEL-CABCVRRESA-N
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID40451491
Role
alias
Source
TCMBank
Preferred
No
Name
Hinokinin
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14064757
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC900115
Role
alias
Source
TCMBank
Preferred
No
Name
hinokinin
Role
alias
Source
TCMBank
Preferred
No
Name
hinoquinin
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-hinokinin(-)-Hinokinin披针形荛花*日本扁柏PI ZHEN XING YAO HUARI BEN BIAN BAIHinoki FaIse CypressLanceolate Stringbush*(-)-hinoquinin(3R,4R)-3,4-Bis(benzo[d][1,3]dioxol-5-ylmethyl)dihydrofuran-2(3H)-one(3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-2-tetrahydrofuranone(3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)dihydrofuran-2(3H)-one(3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one(3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)tetrahydrofuran-2-one(3S,4S)-3,4-BIS(2H-1,3-BENZODIOXOL-5-YLMETHYL)OXOLAN-2-ONE2(3H)-Furanone, 3,4-bis(1,3-benzodioxol-5-ylmethyl)dihydro-, (3R-trans)-2(3H)-Furanone, 3,4-bis(1,3-benzodioxol-5-ylmethyl)dihydro-, (3S,4S)-2(3H)-Furanone, dihydro-3,4-dipiperonyl-, trans-(-)-26543-89-53,4-Bis(1,3-benzodioxol-5-ylmethyl)dihydro-2(3H)-furanone #580-73-4C10627CHEBI:5722CHEMBL180970CTK1F0599CubebinolideDDWGQGZPYDSYEL-CABCVRRESA-NDTXSID40451491SCHEMBL14064757ZINC900115hinoquinin

Cross References

Trusted external identifiers retained for this final record.

Cas
26543-89-5
Herb
HBIN021830HBIN029396HBIN029397
Npass
NPC110958NPC19890
Tcmid
3111143099543
Tcmsp
MOL002005
Sym Map
SMIT04329SMIT19235
Pub Chem
11002708442879
Tcmbank
TCMBANKIN011689TCMBANKIN016393TCMBANKIN048101TCMBANKIN058467
Etcm Ingredient
(+)-Hinokinin(-)-Hinokinin
Itcmdb Generated
ITX-INGREDIENT-37B4F9ED8FAFITX-INGREDIENT-5432516FD339ITX-INGREDIENT-71C7CB901133ITX-INGREDIENT-93B576FDC330ITX-INGREDIENT-A912F599CC99

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.33083
Jx
1.27753
Jy
1.3452
Bic
0.63938
Cic
1.3696
Phi
4.07181
Sic
0.70862
Log D
3.571
Sc 0
26
Sc 1
30
Sc 2
43
Alog P
3.571
Chi 0
17.5099
Chi 1
12.7592
Chi 2
11.7103
In Ch I
InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m0/s1
Mol Wt
354.3580000000001
Pmi X
305.027336.414
Cas Id
26543-89-5
Energy
88.7690.52
Sc 3 C
9
Sc 3 P
59
Smiles
C1([H])([H])OC(=O)[C@]([H])(C([H])([H])c2c([H])c([H])c(OC([H])([H])O3)c3c2[H])[C@@]1([H])C([H])([H])c4c([H])c([H])c(OC([H])([H])O5)c5c4[H]C1C(C(C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5[C@@]1([H])(C([H])([H])c2c([H])c([H])c(OC([H])([H])O3)c3c2[H])C([H])([H])OC(=O)[C@]1([H])C([H])([H])c4c([H])c(OC([H])([H])O5)c5c([H])c4[H]
Zagreb
146
37 Flag
37
Chi 3 C
1.61336
Chi 3 P
10.3674
Chi V 0
14.1038
Chi V 1
8.69804
Chi V 2
6.78008
C Count
20
Kappa 1
18.0556
Kappa 2
7.78799
Kappa 3
3.8058
Mol Log P
2.718400000000001
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
90.279
Chi 3 Ch
0
Dipole X
-0.23909-0.3308
Dipole Y
-0.06239-0.51131
Dipole Z
-0.388970.62475
Iac Mean
1.43654
In Ch Ikey
DDWGQGZPYDSYEL-LSDHHAIUSA-N
Is Chiral
0
Ob Score
56.556.5002019356.500202
Suppress
1
Tcm Name
八角茴香披针形荛花*日本扁柏
Admet Bbb
-0.031
Chi V 3 C
0.80403
Chi V 3 P
5.13892
Es Sum D O
12.277
Es Sum T N
0
E Adj Equ
409.272
E Adj Mag
552.659
Hba Count
6
Hbd Count
0
Iac Total
63.208
Jurs Rasa
0.664720.68653
Jurs Rncg
0.144020.14403
Jurs Rncs
3.549393.6421
Jurs Rpcg
0.2341
Jurs Rpcs
1.58321.75282
Jurs Rpsa
0.313460.33527
Jurs Sasa
530.874535.574
Jurs Tasa
356.01364.463
Jurs Tpsa
166.411179.564
Num Atoms
26
Num Bonds
30
Num Rings
5
Shadow Xy
94.106795.9656
Shadow Xz
51.189553.7894
Shadow Yz
37.519741.938
Shadow Nu
2.991073.41526
Tcm Name2
PI ZHEN XING YAO HUARI BEN BIAN BAI
V Adj Equ
292.241
V Adj Mag
354.413
Mol2 Path
/TCM_database/17.温里药(11-13)/八角茴香/structure/(-)-Hinokinin.mol2/TCM_database/2003_3d_all/3854.mol2/TCM_database/2007_3d_all/09544.mol2
Reference
4947, 5499658
Chi V 3 Ch
0
Dipole Mag
0.460810.87246
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
26.931
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.1105
Kappa 2 Am
6.57129
Kappa 3 Am
3.09928
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
3
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
11.755
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.187
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.132
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-169.55-194.056
Jurs Dpsa 3
77.703780.5732
Jurs Fnsa 1
0.659680.68116
Jurs Fnsa 2
-1.4472-1.49431
Jurs Fnsa 3
-0.10247-0.10809
Jurs Fpsa 1
0.318830.34031
Jurs Fpsa 2
0.360430.38471
Jurs Fpsa 3
0.042350.0439
Jurs Pnsa 1
350.212364.815
Jurs Pnsa 2
-768.278-800.313
Jurs Pnsa 3
-54.3983-57.8878
Jurs Ppsa 1
170.759180.662
Jurs Ppsa 3
22.685423.3055
Jurs Wnsa 1
185.918195.385
Jurs Wnsa 2
-407.859-428.627
Jurs Wnsa 3
-28.8786-31.0032
Jurs Wpsa 1
91.45495.9085
Jurs Wpsa 3
12.149712.3722
Num Pi Bonds
0
Tcm Name En
Hinoki FaIse Cypress Illicium verumLanceolate Stringbush*
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
61.951
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
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.345
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.034
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
3.571
Admet Ext Ppb
6.754
Drug Likeness
0.787
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
0
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
6
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
25
Organic Count
26
Rad Of Gyration
4.023944.16014
Shadow Xyfrac
0.558790.56049
Shadow Xzfrac
0.720830.74166
Shadow Yzfrac
0.746140.74711
Strain Energy
51.4554.65
Es Count Ss Ch2
5
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
354.11
Molecular Sasa
545.71
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.368115.964
Shadow Ylength
10.757711.6855
Shadow Zlength
4.674324.80366
Level1 Name En
interior-warming medicinal
Admet Bbb Level
2
Isomeric Smiles
C1[C@@H]([C@H](C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
Molecular Savol
481.076
Molecule Weight
354.38
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.17663
Admet Solubility
-5.059
Canonical Smiles
C1C(C(C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
Herb Alias Names
26543-89-5(-)-HinokininCubebinolidehinoquininCHEBI:5722(-)-hinoquinin(3R,4R)-3,4-Bis(benzo[d][1,3]dioxol-5-ylmethyl)dihydrofuran-2(3H)-one(3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one(3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)dihydrofuran-2(3H)-one
Minimized Energy
35.8737.31
Molecular Weight
354.110
Molecular Volume
268.56269.59
Molecular Weight
354.353354.35g/mol
Num Macro Chains
0
Molecular Formula
C20H18O6
Molecular Formula
C20H18O6
Molecular Formula
C20H18O6
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
4329.0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
73.6441
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.758
Admet Ext Hepatotoxic
-0.501628
Admet Unknown Alog P98
0
Molecular Surface Area
319.55
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
63.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.134
Admet Ext Ppb Applicability#Md
10.7501
Fda Maximum Daily Dose (Fdamdd)
0.6310.634
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.801
Admet Ext Ppb Applicability#Mdpvalue
0.616364
Molecular Fractional Polar Surface Area
0.197
Admet Ext Hepatotoxic Applicability#Md
10.5223
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.025288
Quantitative Estimate Of Drug Likeness（Qed）
0.787