ITCMDBv1
IngredientID 11445

Arnebin

C21H22O6

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Herb: 2Ingredient: 1Target: 2Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11445
Core Entity Id
15889
Source Entity Count
1
Preferred Name
Arnebin
Name En
Pubchem Id
32465
Smiles Canonical
CC(C)=CC[C@@H](C(=O)OC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
Molecular Formula
C21H22O6
Molecular Weight
370.4010
Inchikey
BATBOVZTQBLKIL-UHFFFAOYSA-N
Inchi
InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3
Isomeric Smiles
CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C
Cas Id
Ob Score
6.0884
Mol Logp
3.6375
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
5
Drug Likeness
0.3550
Polar Surface Area
100.9000
Molecular Volume
300.8100
Alogp
3.8900

Names

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

Name
Arnebin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Arnebin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Arnebin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
arnebin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
高贵假紫草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAO GUI JIA ZI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Noble Arnebia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(Rac)-Arnebin 1
Role
alias
Source
HERB_v2
Preferred
No
Name
(Rac)-Arnebin 1
Role
alias
Source
itcmdb_public
Preferred
No
Name
(beta,beta-Dimethylacryl)shikonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(beta,beta-Dimethylacryl)shikonin
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenoic acid, 3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butenoic acid, 3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, (+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methylbut-2-enoic acid [(1S)-1-(5,8-dihydroxy-1,4-diketo-2-naphthyl)-4-methyl-pent-3-enyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
3-methylbut-2-enoic acid [(1S)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methylpent-3-enyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
34539-65-6
Role
alias
Source
HERB_v2
Preferred
No
Name
34539-65-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
5162-01-6
Role
alias
Source
TCMBank
Preferred
No
Name
Alkannin beta,beta-dimethylacrylate
Role
alias
Source
TCMBank
Preferred
No
Name
Arnebin 1
Role
alias
Source
HERB_v2
Preferred
No
Name
Arnebin 1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arnebin I
Role
alias
Source
HERB_v2
Preferred
No
Name
Arnebin I
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10293
Role
alias
Source
TCMBank
Preferred
No
Name
Dmask
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dmask
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoarnebin I
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoarnebin I
Role
alias
Source
HERB_v2
Preferred
No
Name
NCIMech_000202
Role
alias
Source
TCMBank
Preferred
No
Name
NSC140377
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC140377
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 3-methylbut-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

高贵假紫草GAO GUI JIA ZI CAONoble Arnebia*(Rac)-Arnebin 1(beta,beta-Dimethylacryl)shikonin2-Butenoic acid, 3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, (+)-3-methylbut-2-enoic acid [(1S)-1-(5,8-dihydroxy-1,4-diketo-2-naphthyl)-4-methyl-pent-3-enyl] ester3-methylbut-2-enoic acid [(1S)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methylpent-3-enyl] ester34539-65-65162-01-6Alkannin beta,beta-dimethylacrylateArnebin 1Arnebin IC10293DmaskIsoarnebin INCIMech_000202NSC140377[(1S)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 3-methylbut-2-enoate[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN016862
Npass
NPC34683
Tcmid
1745
Tcm Id
216736640
Pub Chem
32465
Tcmbank
TCMBANKIN051944TCMBANKIN058753
Etcm Ingredient
ArnebinArnebin-ⅤArnebin-Ⅵ
Itcmdb Generated
ITX-INGREDIENT-4BC5BC4A5E57ITX-INGREDIENT-567C6DD8CF37ITX-INGREDIENT-A940A8FED642ITX-INGREDIENT-EED25A4302EE

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.63397
Jx
2.44718
Jy
2.54801
Bic
0.69757
Cic
1.12091
Phi
6.38136
Sic
0.76426
Log D
3.889
Sc 0
27
Sc 1
28
Sc 2
40
Alog P
3.89
Chi 0
20.3006
Chi 1
12.6288
Chi 2
12.0061
In Ch I
InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3
Mol Wt
370.4010000000001
Pmi X
248.137
Energy
20.65
Sc 3 C
11
Sc 3 P
51
Smiles
C(/C([H])([H])[H])(=C([H])/OC(=O)[C@@]([H])(C1=C([H])C(=O)c2c(c(O[H])c([H])c([H])c2O[H])C1=O)C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H]CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C
Zagreb
136
Chi 3 C
2.44614
Chi 3 P
8.97696
Chi V 0
15.6986
Chi V 1
8.45864
Chi V 2
6.84871
Kappa 1
23.2806
Kappa 2
10.1563
Kappa 3
5.75778
Mol Log P
3.637500000000004
Sc 3 Ch
0
Alog P Mr
102.462
Chi 3 Ch
0
Dipole X
-1.37884
Dipole Y
2.06396
Dipole Z
0.64765
Iac Mean
1.41356
In Ch Ikey
BATBOVZTQBLKIL-UHFFFAOYSA-N
Is Chiral
0
Ob Score
6.088398
Tcm Name
高贵假紫草
Chi V 3 C
1.17491
Chi V 3 P
4.01611
Es Sum D O
37.958
Es Sum T N
0
E Adj Equ
372.738
E Adj Mag
505.754
Hba Count
4
Hbd Count
2
Iac Total
69.2648
Jurs Rasa
0.71422
Jurs Rncg
0.15515
Jurs Rncs
6.18419
Jurs Rpcg
0.24916
Jurs Rpcs
1.38415
Jurs Rpsa
0.28577
Jurs Sasa
566.089
Jurs Tasa
404.315
Jurs Tpsa
161.774
Num Atoms
27
Num Bonds
28
Num Rings
2
Shadow Xy
106.561
Shadow Xz
48.7478
Shadow Yz
36.6408
Shadow Nu
3.38745
Tcm Name2
GAO GUI JIA ZI CAO
V Adj Equ
284.941
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/616.mol2
Reference
658, 661
Chi V 3 Ch
0
Dipole Mag
2.56527
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
19.954
Es Sum Ss O
5.13
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.6396
Kappa 2 Am
8.34787
Kappa 3 Am
4.54425
Num Hdonors
2
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
2.274
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.383
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.089
Es Sum Dss C
-0.38
Es Sum S Ch3
7.202
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-411.995
Jurs Dpsa 3
71.2053
Jurs Fnsa 1
0.86389
Jurs Fnsa 2
-2.00515
Jurs Fnsa 3
-0.11208
Jurs Fpsa 1
0.1361
Jurs Fpsa 2
0.14932
Jurs Fpsa 3
0.0137
Jurs Pnsa 1
489.042
Jurs Pnsa 2
-1135.09
Jurs Pnsa 3
-63.4464
Jurs Ppsa 1
77.0469
Jurs Ppsa 3
7.75887
Jurs Wnsa 1
276.841
Jurs Wnsa 2
-642.564
Jurs Wnsa 3
-35.9163
Jurs Wpsa 1
43.6154
Jurs Wpsa 3
4.39221
Num Pi Bonds
0
Tcm Name En
Noble Arnebia*
Admet Psa 2 D
102.463
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.164
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.013
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
3.889
Admet Ext Ppb
0.657026
Drug Likeness
0.355
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
3
Es Count Dss C
6
Es Count S Ch3
4
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
22
Num Ring Bonds
11
Organic Count
27
Rad Of Gyration
3.79932
Shadow Xyfrac
0.63391
Shadow Xzfrac
0.7426
Shadow Yzfrac
0.73836
Strain Energy
22.09
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
370.142
Molecular Sasa
580.734
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.9119
Shadow Ylength
11.2728
Shadow Zlength
4.40211
Admet Bbb Level
4
Isomeric Smiles
CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C
Molecular Savol
511.988
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.08465
Admet Solubility
-4.388
Canonical Smiles
CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C
Herb Alias Names
DmaskArnebin 1(Rac)-Arnebin 1Arnebin I(beta,beta-Dimethylacryl)shikonin[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoateIsoarnebin INSC14037734539-65-62-Butenoic acid, 3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, (+)-
Minimized Energy
-1.44
Molecular Weight
290.120348.120370.140
Molecular Volume
300.81
Molecular Weight
370.396370.4 g/mol
Num Macro Chains
0
Molecular Formula
C16H18O5C18H20O7C21H22O6
Molecular Formula
C21H22O6
Molecular Formula
C21H22O6
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
27
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
174.203
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.4
Admet Ext Hepatotoxic
-2.91055
Admet Unknown Alog P98
0
Molecular Surface Area
392.23
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
100.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.299
Admet Ext Ppb Applicability#Md
11.7047
Fda Maximum Daily Dose (Fdamdd)
0.0390.1640.954
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.5586
Admet Ext Ppb Applicability#Mdpvalue
0.173432
Molecular Fractional Polar Surface Area
0.257
Admet Ext Hepatotoxic Applicability#Md
12.5815
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000851
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000013
Quantitative Estimate Of Drug Likeness（Qed）
0.2080.3260.442