IngredientID 27337

Neocrycasin e

C14H26N2O12

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 1Ingredient: 1Links: 1

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 27337
Core Entity Id: 33572
Source Entity Count: 1
Preferred Name: Neocrycasin e
Name En
Pubchem Id: 22524406
Smiles Canonical: C[N+]([O-])=NCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Molecular Formula: C14H26N2O12
Molecular Weight: 414.3640
Inchikey: WWCOZZDPPHATGK-WDGZJVSNSA-N
Inchi: InChI=1S/C14H26N2O12/c1-16(24)15-4-25-13-11(23)9(21)12(6(3-18)27-13)28-14-10(22)8(20)7(19)5(2-17)26-14/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)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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: 309.7200
Alogp: -4.2200

Names

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

Name

Neocrycasin E

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Neocrycasin E

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Neocrycasin e

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Neocrycasin e

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

HBIN036599

Tcmid

25431

Pub Chem

22524406

Tcmbank

TCMBANKIN021290

Etcm Ingredient

Neocrycasin E

Itcmdb Generated

ITX-INGREDIENT-39AB81D3881CITX-INGREDIENT-D99C130CBD29

Attributes

Merged source attributes and domain-specific metadata.

3.23684

1.91263

2.11932

Bic

0.65965

Cic

1.5705

Phi

8.55732

Sic

0.67331

Log D

-4.22

Sc 0

Sc 1

Sc 2

Alog P

-4.22

Chi 0

21.0077

Chi 1

13.2048

Chi 2

11.8481

In Ch I

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

265.736

Energy

19.04

Sc 3 C

Sc 3 P

Smiles

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

Zagreb

140

Chi 3 C

2.17324

Chi 3 P

10.1906

Chi V 0

14.961

Chi V 1

8.49121

Chi V 2

6.40606

Kappa 1

24.2711

Kappa 2

10.8578

Kappa 3

5.79561

Mol Log P

-4.823099999999993

Sc 3 Ch

Alog P Mr

82.036

Chi 3 Ch

Dipole X

-19.7323

Dipole Y

-3.72206

Dipole Z

-0.61226

Iac Mean

1.67092

In Ch Ikey

WWCOZZDPPHATGK-WDGZJVSNSA-N

Is Chiral

Tcm Name

苏铁树果

Chi V 3 C

0.8941

Chi V 3 P

4.45605

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

0.40974

Jurs Rncg

0.20206

Jurs Rncs

8.27055

Jurs Rpcg

0.24254

Jurs Rpcs

0.84877

Jurs Rpsa

0.59025

Jurs Sasa

576.277

Jurs Tasa

236.124

Jurs Tpsa

340.153

Num Atoms

Num Bonds

Num Rings

Shadow Xy

106.316

Shadow Xz

55.6842

Shadow Yz

37.1191

Shadow Nu

3.61111

Tcm Name2

SU TIE SHU GUO

V Adj Equ

298.392

V Adj Mag

339.763

Mol2 Path

/TCM_database/2003_3d_all/6198.mol2

Reference

Chi V 3 Ch

Dipole Mag

20.0896

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

68.786

Es Sum Ss O

20.909

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

23.3994

Kappa 2 Am

10.2398

Kappa 3 Am

5.39387

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

-131.149

Jurs Dpsa 3

185.992

Jurs Fnsa 1

0.61379

Jurs Fnsa 2

-3.18189

Jurs Fnsa 3

-0.27247

Jurs Fpsa 1

0.3862

Jurs Fpsa 2

0.90801

Jurs Fpsa 3

0.05028

Jurs Pnsa 1

353.713

Jurs Pnsa 2

-1833.65

Jurs Pnsa 3

-157.016

Jurs Ppsa 1

222.564

Jurs Ppsa 3

28.9761

Jurs Wnsa 1

203.837

Jurs Wnsa 2

-1056.69

Jurs Wnsa 3

-90.4848

Jurs Wpsa 1

128.258

Jurs Wpsa 3

16.6983

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

-1.858

Es Sum Ss Nh2

Es Sum Sss Ch

-15.402

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

-24.7287

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

3.62678

Shadow Xyfrac

0.59995

Shadow Xzfrac

0.68217

Shadow Yzfrac

0.75641

Strain Energy

21.53

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

17.1688

Shadow Ylength

10.3215

Shadow Zlength

4.75443

Admet Bbb Level

Isomeric Smiles

C[N+](=NCO[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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

-3.90944

Admet Solubility

0.006

Canonical Smiles

C[N+](=NCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)[O-]

Minimized Energy

-2.49

Molecular Weight

414.150

Molecular Volume

309.72

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

0.151

Admet Ext Hepatotoxic

-12.2804

Admet Unknown Alog P98

Molecular Surface Area

408.58

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