IngredientID 27334

Neocrycasin b

C14H26N2O12

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 27334
Core Entity Id: 33569
Source Entity Count: 1
Preferred Name: Neocrycasin b
Name En
Pubchem Id: 22524404
Smiles Canonical: C[N+]([O-])=NCO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Molecular Formula: C14H26N2O12
Molecular Weight: 414.3640
Inchikey: TUCYOFDDNLIGIA-WWIIBXEESA-N
Inchi: InChI=1S/C14H26N2O12/c1-16(24)15-4-26-14-12(23)10(21)8(19)6(28-14)3-25-13-11(22)9(20)7(18)5(2-17)27-13/h5-14,17-23H,2-4H2,1H3/t5-,6-,7+,8-,9-,10+,11-,12-,13-,14-/m1/s1
Isomeric Smiles: C[N+](=NCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)[O-]
Cas Id
Ob Score
Mol Logp: -4.8231
Num H Donors: 7
Num H Acceptors: 13
Num Rotatable Bonds: 7
Drug Likeness: 0.1190
Polar Surface Area: 219.6300
Molecular Volume: 308.6900
Alogp: -4.2200

Names

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

Name

Neocrycasin B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Neocrycasin B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Neocrycasin b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Neocrycasin b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

苏铁树果

Role

TCM_name

Source

TCMBank

Preferred

Name

SU TIE SHU GUO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Sago Seed

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

苏铁树果SU TIE SHU GUOSago Seed

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN036596

Npass

NPC108362

Tcmid

25434

Pub Chem

22524404

Tcmbank

TCMBANKIN050450

Etcm Ingredient

Neocrycasin B

Itcmdb Generated

ITX-INGREDIENT-B668816F1D84

Attributes

Merged source attributes and domain-specific metadata.

2.98522

1.81189

2.01018

Bic

0.60837

Cic

1.82212

Phi

8.55732

Sic

0.62097

Log D

-4.22

Sc 0

Sc 1

Sc 2

Alog P

-4.22

Chi 0

21.0077

Chi 1

13.1668

Chi 2

11.9768

In Ch I

InChI=1S/C14H26N2O12/c1-16(24)15-4-26-14-12(23)10(21)8(19)6(28-14)3-25-13-11(22)9(20)7(18)5(2-17)27-13/h5-14,17-23H,2-4H2,1H3/t5-,6-,7+,8-,9-,10+,11-,12-,13-,14-/m1/s1

Mol Wt

414.3640000000001

Pmi X

401.591

Energy

5.66

Sc 3 C

Sc 3 P

Smiles

[C@@]1([H])(C([H])([H])O[H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC([H])([H])N=N(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

Zagreb

140

Chi 3 C

2.22961

Chi 3 P

10.2917

Chi V 0

14.961

Chi V 1

8.48616

Chi V 2

6.44672

Kappa 1

24.2711

Kappa 2

10.8578

Kappa 3

6.01637

Mol Log P

-4.823099999999994

Sc 3 Ch

Alog P Mr

82.036

Chi 3 Ch

Dipole X

-17.4999

Dipole Y

-6.56932

Dipole Z

-1.74147

Iac Mean

1.67092

In Ch Ikey

TUCYOFDDNLIGIA-WWIIBXEESA-N

Is Chiral

Tcm Name

苏铁树果

Chi V 3 C

0.9016

Chi V 3 P

4.4374

Es Sum D O

10.72

Es Sum T N

E Adj Equ

387.726

E Adj Mag

521.319

Hba Count

Hbd Count

Iac Total

90.23

Jurs Rasa

0.39049

Jurs Rncg

0.20206

Jurs Rncs

8.70346

Jurs Rpcg

0.24263

Jurs Rpcs

1.00828

Jurs Rpsa

0.6095

Jurs Sasa

614.008

Jurs Tasa

239.77

Jurs Tpsa

374.238

Num Atoms

Num Bonds

Num Rings

Shadow Xy

107.954

Shadow Xz

49.4498

Shadow Yz

40.1829

Shadow Nu

3.68552

Tcm Name2

SU TIE SHU GUO

V Adj Equ

298.392

V Adj Mag

339.763

Mol2 Path

/TCM_database/2003_3d_all/6195.mol2

Reference

Chi V 3 Ch

Dipole Mag

18.7733

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

3.345

Es Sum S Oh

68.409

Es Sum Ss O

20.76

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

23.3994

Kappa 2 Am

10.2398

Kappa 3 Am

5.60283

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

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

0.222

Es Sum Ds Ch

Es Sum Dss C

Es Sum S Ch3

1.108

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-159.84

Jurs Dpsa 3

201.235

Jurs Fnsa 1

0.63016

Jurs Fnsa 2

-3.26679

Jurs Fnsa 3

-0.27894

Jurs Fpsa 1

0.36983

Jurs Fpsa 2

0.8692

Jurs Fpsa 3

0.0488

Jurs Pnsa 1

386.924

Jurs Pnsa 2

-2005.83

Jurs Pnsa 3

-171.267

Jurs Ppsa 1

227.084

Jurs Ppsa 3

29.9679

Jurs Wnsa 1

237.575

Jurs Wnsa 2

-1231.6

Jurs Wnsa 3

-105.159

Jurs Wpsa 1

139.432

Jurs Wpsa 3

18.4005

Num Pi Bonds

Tcm Name En

Sago Seed

Admet Psa 2 D

210.052

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

-1.609

Es Sum Ss Nh2

Es Sum Sss Ch

-15.126

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

-4.22

Admet Ext Ppb

-17.1199

Drug Likeness

0.119

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

3.79921

Shadow Xyfrac

0.57666

Shadow Xzfrac

0.78602

Shadow Yzfrac

0.79109

Strain Energy

9.76

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

414.149

Molecular Sasa

575.336

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

15.227

Shadow Ylength

12.2942

Shadow Zlength

4.13156

Admet Bbb Level

Isomeric Smiles

C[N+](=NCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)[O-]

Molecular Savol

498.854

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-4.30116

Admet Solubility

0.032

Canonical Smiles

C[N+](=NCOC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)[O-]

Minimized Energy

-4.1

Molecular Weight

414.150

Molecular Volume

308.69

Molecular Weight

414.362

Num Macro Chains

Molecular Formula

C14H26N2O12

Molecular Formula

C14H26N2O12

Molecular Formula

C14H26N2O12

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

344.617

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

0.037

Admet Ext Hepatotoxic

-13.2879

Admet Unknown Alog P98

Molecular Surface Area

408.59

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

219.63

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.598

Admet Ext Ppb Applicability#Md

11.4445

Fda Maximum Daily Dose (Fdamdd)

0.001

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

16.9369

Admet Ext Ppb Applicability#Mdpvalue

0.27124

Molecular Fractional Polar Surface Area

0.537

Admet Ext Hepatotoxic Applicability#Md

9.74569

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.150496

Quantitative Estimate Of Drug Likeness（Qed）

0.119