IngredientID 15528

Cucurbitin

C5H10N2O2

Relationship Network

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Herb: 9Ingredient: 1Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15528
Core Entity Id: 20428
Source Entity Count: 1
Preferred Name: Cucurbitin
Name En
Pubchem Id: 442634
Smiles Canonical: N[C@]1(C(=O)O)CCNC1
Molecular Formula: C5H10N2O2
Molecular Weight: 130.1470
Inchikey: DWAKXSZUASEUHH-RXMQYKEDSA-N
Inchi: InChI=1S/C5H10N2O2/c6-5(4(8)9)1-2-7-3-5/h7H,1-3,6H2,(H,8,9)/t5-/m1/s1
Isomeric Smiles: C1CNC[C@]1(C(=O)O)N
Cas Id
Ob Score: 124.9540
Mol Logp: -1.2382
Num H Donors: 3
Num H Acceptors: 3
Num Rotatable Bonds: 1
Drug Likeness: 0.4150
Polar Surface Area: 75.3400
Molecular Volume: 107.0100
Alogp: -4.0630

Names

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

Name

Cucurbitin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cucurbitin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cucurbitine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cucurbitine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cucurbitine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cucurbitine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

cucurbitine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

南瓜; 南瓜子; 桃南瓜; 西葫芦

Role

TCM_name

Source

TCMBank

Preferred

Name

NAN GUA; XI HU LU; NAN GUA ZI; TAO NAN GUA;

Role

TCM_name2

Source

TCMBank

Preferred

Name

Cushaw; Cushaw Seed; Pumpkin; Peachliking Pumpkin;

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-Cucurbitin

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-Cucurbitin

Role

alias

Source

HERB_v2

Preferred

Name

(+)-cucurbitine

Role

alias

Source

itcmdb_public

Preferred

Name

(3R)-3-amino-3-pyrrolidinecarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(3R)-3-aminopyrrolidine-3-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(3R)-3-aminopyrrolidine-3-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(3R)-3-aminopyrrolidine-3-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(3S)-(?)-Cucurbitine

Role

alias

Source

TCMBank

Preferred

Name

(3S)-3-aminopyrrolidine-3-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(R)-3-Aminopyrrolidine-3-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(R)-3-Aminopyrrolidine-3-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(S)-(-)-Cucurbitine

Role

alias

Source

TCMBank

Preferred

Name

(S)-3-Aminopyrrolidine-3-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

113473-30-6

Role

alias

Source

TCMBank

Preferred

Name

3-Pyrrolidinecarboxylic acid, 3-amino-, (3R)- (9CI)

Role

alias

Source

itcmdb_public

Preferred

Name

3-Pyrrolidinecarboxylic acid, 3-amino-, (3R)- (9CI)

Role

alias

Source

HERB_v2

Preferred

Name

3-Pyrrolidinecarboxylic acid, 3-amino-, (3S)- (9CI)

Role

alias

Source

TCMBank

Preferred

Name

3-Pyrrolidinecarboxylic acid, 3-amino-, (R)-

Role

alias

Source

TCMBank

Preferred

Name

3-Pyrrolidinecarboxylic acid, 3-amino-, (R)-

Role

alias

Source

HERB_v2

Preferred

Name

3-Pyrrolidinecarboxylic acid, 3-amino-, (R)-

Role

alias

Source

itcmdb_public

Preferred

Name

3-Pyrrolidinecarboxylicacid, 3-amino-, (3S)-

Role

alias

Source

TCMBank

Preferred

Name

6807-92-7

Role

alias

Source

itcmdb_public

Preferred

Name

6807-92-7

Role

alias

Source

HERB_v2

Preferred

Name

6807-92-7

Role

alias

Source

TCMBank

Preferred

Name

82AL4JJ8J2

Role

alias

Source

HERB_v2

Preferred

Name

82AL4JJ8J2

Role

alias

Source

itcmdb_public

Preferred

Name

AC1Q4UAC

Role

alias

Source

TCMBank

Preferred

Name

AJ-76966

Role

alias

Source

TCMBank

Preferred

Name

AK433912

Role

alias

Source

TCMBank

Preferred

Name

AKOS006237198

Role

alias

Source

TCMBank

Preferred

Name

BG00900626

Role

alias

Source

TCMBank

Preferred

Name

C10140

Role

alias

Source

TCMBank

Preferred

Name

CTK0H2942

Role

alias

Source

TCMBank

Preferred

Name

Cucurbitine

Role

alias

Source

TCMBank

Preferred

Name

Cucurbitine

Role

alias

Source

HERB_v2

Preferred

Name

EN300-86270

Role

alias

Source

TCMBank

Preferred

Name

FCH932429

Role

alias

Source

TCMBank

Preferred

Name

J-002967

Role

alias

Source

TCMBank

Preferred

Name

Z2135

Role

alias

Source

TCMBank

Preferred

Name

ZINC20286389

Role

alias

Source

TCMBank

Preferred

Name

cucurbitin

Role

alias

Source

TCMBank

Preferred

Name

pumpkin

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Cucurbitine南瓜; 南瓜子; 桃南瓜; 西葫芦NAN GUA; XI HU LU; NAN GUA ZI; TAO NAN GUA;Cushaw; Cushaw Seed; Pumpkin; Peachliking Pumpkin;(+)-Cucurbitin(+)-cucurbitine(3R)-3-amino-3-pyrrolidinecarboxylic acid(3R)-3-aminopyrrolidine-3-carboxylic acid(3S)-(?)-Cucurbitine(3S)-3-aminopyrrolidine-3-carboxylic acid(R)-3-Aminopyrrolidine-3-carboxylic acid(S)-(-)-Cucurbitine(S)-3-Aminopyrrolidine-3-carboxylic acid113473-30-63-Pyrrolidinecarboxylic acid, 3-amino-, (3R)- (9CI)3-Pyrrolidinecarboxylic acid, 3-amino-, (3S)- (9CI)3-Pyrrolidinecarboxylic acid, 3-amino-, (R)-3-Pyrrolidinecarboxylicacid, 3-amino-, (3S)-6807-92-782AL4JJ8J2AC1Q4UACAJ-76966AK433912AKOS006237198BG00900626C10140CTK0H2942EN300-86270FCH932429J-002967Z2135ZINC20286389pumpkin

Cross References

Trusted external identifiers retained for this final record.

Cas

6807-92-7

Herb

HBIN021867HBIN021868

Npass

NPC227738

Tcmid

4328

Tcmsp

MOL010878

Sym Map

SMIT01357SMIT11852

Tcm Id

22251222525397

Pub Chem

442634

Tcmbank

TCMBANKIN051239TCMBANKIN058642

Etcm Ingredient

Cucurbitine

Itcmdb Generated

ITX-INGREDIENT-46F9A1F19F1AITX-INGREDIENT-EC0B6CE0A735

Attributes

Merged source attributes and domain-specific metadata.

2.50325

2.49446

2.64954

Bic

0.75355

Cic

0.66666

Phi

1.52344

Sic

0.78969

Log D

-4.284

Sc 0

Sc 1

Sc 2

Alog P

-4.063

Chi 0

6.90577

Chi 1

4.15048

Chi 2

4.01583

In Ch I

InChI=1S/C5H10N2O2/c6-5(4(8)9)1-2-7-3-5/h7H,1-3,6H2,(H,8,9)/t5-/m1/s1

Mol Wt

130.147

Pmi X

21.7671

Energy

15.95

Sc 3 C

Sc 3 P

Smiles

C1([H])([H])[C@@](C(O[H])=O)(N([H])[H])C([H])([H])N([H])C1([H])[H]C1CNCC1(C(=O)O)N

Zagreb

Chi 3 C

1.09126

Chi 3 P

3.13962

Chi V 0

5.05413

Chi V 1

2.88061

Chi V 2

2.38806

Kappa 1

7.11111

Kappa 2

2.31952

Kappa 3

1.27999

Mol Log P

-1.238199999999999

Sc 3 Ch

Version

v1,v2

Alog P Mr

25.791

Chi 3 Ch

Dipole X

-0.67106

Dipole Y

1.42842

Dipole Z

1.1668

Iac Mean

1.67798

In Ch Ikey

DWAKXSZUASEUHH-RXMQYKEDSA-N

Is Chiral

Ob Score

124.953953

Suppress

Tcm Name

南瓜; 南瓜子; 桃南瓜; 西葫芦

Chi V 3 C

0.5191

Chi V 3 P

1.61426

Es Sum D O

10.358

Es Sum T N

E Adj Equ

73.3416

E Adj Mag

122.211

Hba Count

Hbd Count

Iac Total

31.8817

Jurs Rasa

0.38118

Jurs Rncg

0.26658

Jurs Rncs

12.6253

Jurs Rpcg

0.66789

Jurs Rpcs

4.51682

Jurs Rpsa

0.61881

Jurs Sasa

264.852

Jurs Tasa

100.958

Jurs Tpsa

163.894

Num Atoms

Num Bonds

Num Rings

Shadow Xy

31.4107

Shadow Xz

28.0761

Shadow Yz

21.3697

Shadow Nu

1.41517

Tcm Name2

NAN GUA; XI HU LU; NAN GUA ZI; TAO NAN GUA;

V Adj Equ

61.9006

V Adj Mag

75.0586

Mol2 Path

/TCM_database/2003_3d_all/1748.mol2

Reference

6, 658

Chi V 3 Ch

Dipole Mag

1.96268

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

8.507

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

6.66695

Kappa 2 Am

2.05656

Kappa 3 Am

1.09851

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

Es Sum Ds Ch

Es Sum Dss C

-0.91

Es Sum S Ch3

Es Sum S Nh2

5.439

Es Sum S Nh3

Es Sum Ss Nh

2.888

Es Sum Sss N

Jurs Dpsa 1

-188.53

Jurs Dpsa 3

51.0918

Jurs Fnsa 1

0.85591

Jurs Fnsa 2

-1.06029

Jurs Fnsa 3

-0.18305

Jurs Fpsa 1

0.14408

Jurs Fpsa 2

0.06035

Jurs Fpsa 3

0.00986

Jurs Pnsa 1

226.691

Jurs Pnsa 2

-280.82

Jurs Pnsa 3

-48.4787

Jurs Ppsa 1

38.1611

Jurs Ppsa 3

2.61313

Jurs Wnsa 1

60.0396

Jurs Wnsa 2

-74.3757

Jurs Wnsa 3

-12.8397

Jurs Wpsa 1

10.1071

Jurs Wpsa 3

0.69209

Num Pi Bonds

Tcm Name En

Cushaw; Cushaw Seed; Pumpkin; Peachliking Pumpkin;

Admet Psa 2 D

77.466

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

1.632

Es Sum Ss Nh2

Es Sum Sss Ch

Es Sum Sss Nh

Es Sum Ssss C

-1.001

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

-1.585

Admet Ext Ppb

-9.11547

Drug Likeness

0.415

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

1.42551

Shadow Xyfrac

0.67264

Shadow Xzfrac

0.65476

Shadow Yzfrac

0.64761

Strain Energy

3.12

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

130.074

Molecular Sasa

284.369

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

7.7899

Shadow Ylength

5.99454

Shadow Zlength

5.50455

Admet Bbb Level

Isomeric Smiles

C1CNC[C@]1(C(=O)O)N

Molecular Savol

246.727

Molecule Weight

130.17

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-3.77806

Admet Solubility

0.641

Canonical Smiles

C1CNCC1(C(=O)O)N

Herb Alias Names

Cucurbitine6807-92-7(3R)-3-aminopyrrolidine-3-carboxylic acid3-Pyrrolidinecarboxylic acid, 3-amino-, (3R)- (9CI)(R)-3-Aminopyrrolidine-3-carboxylic acid82AL4JJ8J23-Pyrrolidinecarboxylic acid, 3-amino-, (R)-(+)-Cucurbitin(+)-cucurbitine

Minimized Energy

12.83

Molecular Weight

130.070

Molecular Volume

107.01

Molecular Weight

130.145130.15 g/mol

Molecule Formula

C5H10N2O2

Num Macro Chains

Molecular Formula

C5H10N2O2

Molecular Formula

C5H10N2O2

Molecular Formula

C5H10N2O2

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

1357.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

146.611

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-0.003

Admet Ext Hepatotoxic

-4.76955

Admet Unknown Alog P98

Molecular Surface Area

142.28

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

75.34

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.515

Admet Ext Ppb Applicability#Md

10.292

Fda Maximum Daily Dose (Fdamdd)

0.019

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

14.0758

Admet Ext Ppb Applicability#Mdpvalue

0.81851

Molecular Fractional Polar Surface Area

0.529

Admet Ext Hepatotoxic Applicability#Md

6.30431

Admet Ext Cyp2 D6 Applicability#Mdpvalue

2.2e-05

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.999876

Quantitative Estimate Of Drug Likeness（Qed）

0.415