IngredientID 17216

Dimidin

C21H24O7

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Herb: 6Ingredient: 1Target: 12Links: 18

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 17216
Core Entity Id: 22305
Source Entity Count: 1
Preferred Name: Dimidin
Name En
Pubchem Id: 442128
Smiles Canonical: CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)CC(C)C
Molecular Formula: C21H24O7
Molecular Weight: 388.4160
Inchikey: ALKTVPFKDYZFGA-WOJBJXKFSA-N
Inchi: InChI=1S/C21H24O7/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/h6-9,11,19-20H,10H2,1-5H3/t19-,20-/m1/s1
Isomeric Smiles: CC(C)CC(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C
Cas Id
Ob Score
Mol Logp: 3.5261
Num H Donors: 0
Num H Acceptors: 7
Num Rotatable Bonds: 4
Drug Likeness: 0.5840
Polar Surface Area: 88.1300
Molecular Volume: 311.4400
Alogp: 3.3310

Names

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

Name

Dimidin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Dihydrosamidin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Dihydrosamidin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Dihydrosamidin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Dihydrosamidin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Dimidin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Dimidin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Dimidin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Dimidin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

dimidin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

齿阿米

Role

TCM_name

Source

TCMBank

Preferred

Name

CHI A MI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Tooth Ammi

Role

TCM_name_en

Source

TCMBank

Preferred

Name

6005-18-1

Role

alias

Source

itcmdb_public

Preferred

Name

6005-18-1

Role

alias

Source

HERB_v2

Preferred

Name

Dihydrosamidin

Role

alias

Source

itcmdb_public

Preferred

Name

Dihydrosamidin

Role

alias

Source

HERB_v2

Preferred

Name

Dimidin

Role

alias

Source

HERB_v2

Preferred

Name

Dimidin

Role

alias

Source

itcmdb_public

Preferred

Name

OD3R5Q8OVH

Role

alias

Source

itcmdb_public

Preferred

Name

OD3R5Q8OVH

Role

alias

Source

HERB_v2

Preferred

Name

Samidin, dihydro-

Role

alias

Source

itcmdb_public

Preferred

Name

Samidin, dihydro-

Role

alias

Source

HERB_v2

Preferred

Name

SpecPlus_000916

Role

alias

Source

itcmdb_public

Preferred

Name

SpecPlus_000916

Role

alias

Source

HERB_v2

Preferred

Name

Spectrum2_000740

Role

alias

Source

HERB_v2

Preferred

Name

Spectrum2_000740

Role

alias

Source

itcmdb_public

Preferred

Name

Spectrum3_001641

Role

alias

Source

HERB_v2

Preferred

Name

Spectrum3_001641

Role

alias

Source

itcmdb_public

Preferred

Name

Spectrum_001514

Role

alias

Source

itcmdb_public

Preferred

Name

Spectrum_001514

Role

alias

Source

HERB_v2

Preferred

Name

UNII-OD3R5Q8OVH

Role

alias

Source

HERB_v2

Preferred

Name

UNII-OD3R5Q8OVH

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Dihydrosamidin齿阿米CHI A MITooth Ammi6005-18-1OD3R5Q8OVHSamidin, dihydro-SpecPlus_000916Spectrum2_000740Spectrum3_001641Spectrum_001514UNII-OD3R5Q8OVH

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN023978HBIN024092

Npass

NPC160727NPC177281

Tcmid

309205706

Sym Map

SMIT19174

Tcm Id

22424224254850

Pub Chem

442128

Tcmbank

TCMBANKIN018959TCMBANKIN051268TCMBANKIN055733TCMBANKIN059233

Etcm Ingredient

DihydrosamidinDimidin

Itcmdb Generated

ITX-INGREDIENT-0BAED74E000EITX-INGREDIENT-31D276BDDC34ITX-INGREDIENT-32F1C5AB1A26ITX-INGREDIENT-635E1F3E7478ITX-INGREDIENT-954810F4A2D5

Attributes

Merged source attributes and domain-specific metadata.

3.94075

1.99935

2.12503

Bic

0.75646

Cic

0.86659

Phi

5.63036

Sic

0.81973

Log D

3.331

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

3.331

Chi 0

20.6375

Chi 1

13.0802

Chi 2

13.32

In Ch I

InChI=1S/C21H24O7/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/h6-9,11,19-20H,10H2,1-5H3/t19-,20-/m1/s1

Mol Wt

388.4160000000002

Pmi X

207.488208.84216.28

Energy

34.3538.340.76

Sc 3 C

Sc 3 P

Smiles

C1([H])=C([H])C(=O)Oc2c1c([H])c([H])c(OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])=O)[C@]3([H])OC(=O)C([H])([H])[H])c23CC(C)CC(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)Cc1([H])c(C([H])=C([H])C(=O)O2)c2c([C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])O3)c3c1[H]c12c(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])=O)[C@]1([H])OC(C([H])([H])[H])=O)c([H])c([H])c3c2OC(=O)C([H])=C3[H]

Zagreb

150

37 Flag

Chi 3 C

3.27878

Chi 3 P

9.33417

Chi V 0

16.6063

Chi V 1

9.20707

Chi V 2

7.89413

C Count

Kappa 1

22.68

Kappa 2

9.01333

Kappa 3

5.2016

Mol Log P

3.526100000000002

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

99.701

Chi 3 Ch

Dipole X

-2.085512.093482.11808

Dipole Y

-3.927743.918964.17803

Dipole Z

-0.293980.249320.3116

Iac Mean

1.43256

In Ch Ikey

ALKTVPFKDYZFGA-WOJBJXKFSA-N

Is Chiral

Suppress

Tcm Name

甘松齿阿米

Admet Bbb

-0.511

Chi V 3 C

1.72866

Chi V 3 P

4.53211

Es Sum D O

36.033

Es Sum T N

E Adj Equ

422.096

E Adj Mag

584.267

Hba Count

Hbd Count

Iac Total

74.4936

Jurs Rasa

0.76810.772770.77833

Jurs Rncg

0.14209

Jurs Rncs

1.309361.339811.43116

Jurs Rpcg

0.19741

Jurs Rpcs

1.811871.95491

Jurs Rpsa

0.221660.227220.23189

Jurs Sasa

570.403572.217573.519

Jurs Tasa

438.129443.201445.374

Jurs Tpsa

126.842130.318132.274

Num Atoms

Num Bonds

Num Rings

Shadow Xy

100.27397.009997.3522

Shadow Xz

61.693362.769663.3236

Shadow Yz

41.431842.264842.497

Shadow Nu

2.405552.407912.42827

Tcm Name2

CHI A MINardostachys jatamansi

V Adj Equ

305.631

V Adj Mag

354.413

Mol2 Path

/TCM_database/2003_3d_all/2361.mol2/TCM_database/2003_3d_all/2546.mol2/TCM_database/5.理气药(22-22)/甘松/Nardostachys jatamansi/Structure/dihydrosamidin.mol2

Reference

658661

Chi V 3 Ch

Dipole Mag

4.452794.47334.67626

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

22.725

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

20.5418

Kappa 2 Am

7.67458

Kappa 3 Am

4.30451

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

3.477

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

1.684

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

2.925

Es Sum Dss C

-1.506

Es Sum S Ch3

8.599

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-240.478-241.662-243.741

Jurs Dpsa 3

53.684754.841455.2168

Jurs Fnsa 1

0.710680.710790.71297

Jurs Fnsa 2

-1.68482-1.68509-1.69027

Jurs Fnsa 3

-0.07608-0.07871-0.0797

Jurs Fpsa 1

0.287020.28920.28931

Jurs Fpsa 2

0.42230.425510.42567

Jurs Fpsa 3

0.016910.01710.01773

Jurs Pnsa 1

405.44407.59407.979

Jurs Pnsa 2

-961.179-966.276-967.197

Jurs Pnsa 3

-43.5341-45.1413-45.4585

Jurs Ppsa 1

164.238164.962165.929

Jurs Ppsa 3

10.15079.700079.75829

Jurs Wnsa 1

231.264233.452233.761

Jurs Wnsa 2

-548.259-553.446-554.178

Jurs Wnsa 3

-24.9109-25.8894-25.9297

Jurs Wpsa 1

93.979694.09595.1631

Jurs Wpsa 3

5.563175.566155.80837

Num Pi Bonds

Tcm Name En

GAN SONGTooth Ammi

Level1 Name

5.理气药(22-22)

Admet Psa 2 D

87.622

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

0.219

Es Sum Ss Nh2

Es Sum Sss Ch

-1.773

Es Sum Sss Nh

Es Sum Ssss C

-0.97

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

3.331

Admet Ext Ppb

-0.205833

Drug Likeness

0.584

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

3.63883.650193.65187

Shadow Xyfrac

0.614420.641170.64143

Shadow Xzfrac

0.594310.611430.61756

Shadow Yzfrac

0.61130.67594

Strain Energy

2931.0631.1

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

388.152

Molecular Sasa

581.372

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

15.714815.779415.8099

Shadow Ylength

10.32259.622269.62396

Shadow Zlength

6.498176.532716.56582

Level1 Name En

qi-regulating medicinal

Admet Bbb Level

Isomeric Smiles

CC(C)CC(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C

Molecular Savol

509.545

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-6.07462

Admet Solubility

-4.712

Canonical Smiles

CC(C)CC(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C

Herb Alias Names

6005-18-1Samidin, dihydro-DimidinOD3R5Q8OVHUNII-OD3R5Q8OVHSpectrum_001514SpecPlus_000916Spectrum2_000740Spectrum3_001641

Minimized Energy

5.357.29.7

Molecular Weight

388.150

Molecular Volume

311.44315.21317.27

Molecular Weight

388.4 g/mol388.411

Num Macro Chains

Molecular Formula

C21H24O7

Molecular Formula

C21H24O7

Molecular Formula

C21H24O7

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

121.292

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-4.657

Admet Ext Hepatotoxic

-6.12424

Admet Unknown Alog P98

Molecular Surface Area

399.46

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

88.13

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.208

Admet Ext Ppb Applicability#Md

14.2362

Fda Maximum Daily Dose (Fdamdd)

0.0270.066

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

16.407

Admet Ext Ppb Applicability#Mdpvalue

0.0000353.5e-05

Molecular Fractional Polar Surface Area

0.22

Admet Ext Hepatotoxic Applicability#Md

14.0064

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

Quantitative Estimate Of Drug Likeness（Qed）

0.584