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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32430
- Core Entity Id
- 39239
- Source Entity Count
- 1
- Preferred Name
- Samidin
- Name En
- Pubchem Id
- 442150
- Smiles Canonical
- CC(=CC(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C)C
- Molecular Formula
- C21H22O7
- Molecular Weight
- 386.4000
- Inchikey
- FNVCLGWRMXTDSM-WOJBJXKFSA-N
- Inchi
- InChI=1S/C21H22O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-10,19-20H,1-5H3/t19-,20-/m1/s1
- Isomeric Smiles
- CC(=CC(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.4462
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4530
- Polar Surface Area
- 88.1300
- Molecular Volume
- 312.4700
- Alogp
- 3.5020
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Samidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Samidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Samidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
samidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Samidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Samidin
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methyl-2-butenoic acid (9R,10R)-10-acetoxy-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methyl-2-butenoic acid (9R,10R)-10-acetoxy-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b
Role
alias
Source
HERB_v2
Preferred
No
Name
477-33-8
Role
alias
Source
HERB_v2
Preferred
No
Name
477-33-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_000430
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_000430
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crotonic acid, 3-methyl-, 9-ester with 9,10-dihydro-9,10-dihydroxy-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')-dipyran-2-one acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crotonic acid, 3-methyl-, 9-ester with 9,10-dihydro-9,10-dihydroxy-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')-dipyran-2-one acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
H96WTV8SM2
Role
alias
Source
itcmdb_public
Preferred
No
Name
H96WTV8SM2
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000333
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000333
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-H96WTV8SM2
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-H96WTV8SM2
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
齿阿米;旋钮邪蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHI A MI;XUAN NIU XIE HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tooth Ammi ;Tortuous Seseli*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Samidin3-Methyl-2-butenoic acid (9R,10R)-10-acetoxy-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b477-33-8ACon1_000430Crotonic acid, 3-methyl-, 9-ester with 9,10-dihydro-9,10-dihydroxy-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')-dipyran-2-one acetateH96WTV8SM2MEGxp0_000333UNII-H96WTV8SM2[(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbut-2-enoate齿阿米;旋钮邪蒿CHI A MI;XUAN NIU XIE HAOTooth Ammi ;Tortuous Seseli*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042937
Npass
NPC138460
Tcmid
19212
Tcm Id
128023831
Pub Chem
442150
Tcmbank
TCMBANKIN047464TCMBANKIN057161
Etcm Ingredient
Samidin
Itcmdb Generated
ITX-INGREDIENT-42C91D98F8DAITX-INGREDIENT-9B3EAE6831E4
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.79433
Jx
2.03711
Jy
2.16462
Bic
0.72301
Cic
1.01301
Phi
5.44912
Sic
0.78927
Log D
3.502
Sc 0
28
Sc 1
30
Sc 2
45
Alog P
3.502
Chi 0
20.6375
Chi 1
13.0802
Chi 2
13.32
In Ch I
InChI=1S/C21H22O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-10,19-20H,1-5H3/t19-,20-/m1/s1
Mol Wt
386.4000000000002
Pmi X
216.805
Energy
36.18
Sc 3 C
14
Sc 3 P
57
Smiles
CC(=CC(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C)C
Zagreb
150
37 Flag
37
Chi 3 C
3.27878
Chi 3 P
9.33417
Chi V 0
16.3992
Chi V 1
8.86792
Chi V 2
7.46487
C Count
21
Kappa 1
22.68
Kappa 2
9.01333
Kappa 3
5.2016
Mol Log P
3.446200000000002
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
100.603
Chi 3 Ch
0
Dipole X
-2.14917
Dipole Y
3.89477
Dipole Z
0.26765
Iac Mean
1.4439
In Ch Ikey
FNVCLGWRMXTDSM-WOJBJXKFSA-N
Is Chiral
0
Tcm Name
齿阿米;旋钮邪蒿
Admet Bbb
-0.458
Chi V 3 C
1.59827
Chi V 3 P
4.34843
Es Sum D O
35.937
Es Sum T N
0
E Adj Equ
422.096
E Adj Mag
584.267
Hba Count
7
Hbd Count
0
Iac Total
72.1951
Jurs Rasa
0.77588
Jurs Rncg
0.14288
Jurs Rncs
1.28604
Jurs Rpcg
0.19771
Jurs Rpcs
1.81465
Jurs Rpsa
0.22411
Jurs Sasa
568.726
Jurs Tasa
441.268
Jurs Tpsa
127.458
Num Atoms
28
Num Bonds
30
Num Rings
3
Shadow Xy
101.049
Shadow Xz
59.9627
Shadow Yz
40.9124
Shadow Nu
2.4077
Tcm Name2
CHI A MI;XUAN NIU XIE HAO
V Adj Equ
305.631
V Adj Mag
354.413
Mol2 Path
/TCM_database/5.理气药(22-22)/甘松/Nardostachys jatamansi/Structure/samidin.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
4.45643
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
22.595
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.2885
Kappa 2 Am
7.52028
Kappa 3 Am
4.2028
Num Hdonors
0
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
3.455
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.621
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.255
Es Sum Dss C
-0.929
Es Sum S Ch3
8.268
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-242.183
Jurs Dpsa 3
51.2863
Jurs Fnsa 1
0.71291
Jurs Fnsa 2
-1.68075
Jurs Fnsa 3
-0.0732
Jurs Fpsa 1
0.28708
Jurs Fpsa 2
0.42174
Jurs Fpsa 3
0.01697
Jurs Pnsa 1
405.455
Jurs Pnsa 2
-955.882
Jurs Pnsa 3
-41.6295
Jurs Ppsa 1
163.272
Jurs Ppsa 3
9.65675
Jurs Wnsa 1
230.593
Jurs Wnsa 2
-543.635
Jurs Wnsa 3
-23.6758
Jurs Wpsa 1
92.8569
Jurs Wpsa 3
5.49205
Num Pi Bonds
0
Tcm Name En
Tooth Ammi ;Tortuous Seseli*
Admet Psa 2 D
87.622
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.956
Es Sum Sss Nh
0
Es Sum Ssss C
-0.999
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
0
Admet Alog P98
3.502
Admet Ext Ppb
-0.937787
Drug Likeness
0.453
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
4
Es Count S Ch3
5
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
7
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
16
Organic Count
28
Rad Of Gyration
3.68584
Shadow Xyfrac
0.62171
Shadow Xzfrac
0.58074
Shadow Yzfrac
0.60606
Strain Energy
28.26
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
386.137
Molecular Sasa
577.068
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.767
Shadow Ylength
10.3084
Shadow Zlength
6.54856
Admet Bbb Level
2
Isomeric Smiles
CC(=CC(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C)C
Molecular Savol
508.244
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.51074
Admet Solubility
-4.957
Canonical Smiles
CC(=CC(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C)C
Herb Alias Names
477-33-8(+)-SamidinH96WTV8SM2UNII-H96WTV8SM2MEGxp0_000333[(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbut-2-enoateACon1_0004303-Methyl-2-butenoic acid (9R,10R)-10-acetoxy-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-bCrotonic acid, 3-methyl-, 9-ester with 9,10-dihydro-9,10-dihydroxy-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')-dipyran-2-one acetate
Minimized Energy
7.92
Molecular Weight
386.140
Molecular Volume
312.47
Molecular Weight
386.4 g/mol
Num Macro Chains
0
Molecular Formula
C21H22O7
Molecular Formula
C21H22O7
Molecular Formula
C21H22O7
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
28
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
121.292
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.785
Admet Ext Hepatotoxic
-3.20356
Admet Unknown Alog P98
0
Molecular Surface Area
397.46
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
7
Molecular Polar Surface Area
88.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.21
Admet Ext Ppb Applicability#Md
12.8742
Fda Maximum Daily Dose (Fdamdd)
0.507
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.2912
Admet Ext Ppb Applicability#Mdpvalue
0.008544
Molecular Fractional Polar Surface Area
0.221
Admet Ext Hepatotoxic Applicability#Md
13.9413
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000152
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.453