IngredientID 17572

D-phenylalanine

C9H11NO2

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Herb: 12Ingredient: 1Target: 12Links: 24

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 17572
Core Entity Id: 22702
Source Entity Count: 1
Preferred Name: D-phenylalanine
Name En
Pubchem Id: 71567
Smiles Canonical: C1=CC=C(C=C1)CC(C(=O)O)N
Molecular Formula: C9H11NO2
Molecular Weight: 165.1920
Inchikey: COLNVLDHVKWLRT-MRVPVSSYSA-N
Inchi: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1
Isomeric Smiles: C1=CC=C(C=C1)C[C@H](C(=O)O)N
Cas Id: 673-06-3
Ob Score: 92.8600
Mol Logp: 0.6410
Num H Donors: 2
Num H Acceptors: 2
Num Rotatable Bonds: 3
Drug Likeness: 0.6900
Polar Surface Area: 63.3200
Molecular Volume: 138.2200
Alogp: -1.6050

Names

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

Name

D-Phenylalanine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

D-Phenylalanine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

D-Phenylalanine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

D-Phenylalanine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

D-phenylalanine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

D-phenylalanine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(2R)-2-amino-3-phenyl-propionic acid

Role

alias

Source

TCMBank

Preferred

Name

(2R)-2-amino-3-phenylpropanoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(2R)-2-amino-3-phenylpropanoic acid

Role

alias

Source

TCMBank

Preferred

Name

(2R)-2-amino-3-phenylpropanoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(R)-2-AMINO-3-PHENYLPROPANOIC ACID

Role

alias

Source

HERB_v2

Preferred

Name

(R)-2-AMINO-3-PHENYLPROPANOIC ACID

Role

alias

Source

itcmdb_public

Preferred

Name

(R)-2-Amino-3-phenylpropionic acid

Role

alias

Source

TCMBank

Preferred

Name

10549-11-8

Role

alias

Source

TCMBank

Preferred

Name

673-06-3

Role

alias

Source

itcmdb_public

Preferred

Name

673-06-3

Role

alias

Source

HERB_v2

Preferred

Name

673-06-3

Role

alias

Source

TCMBank

Preferred

Name

78030_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

Alanine, phenyl-, D-

Role

alias

Source

HERB_v2

Preferred

Name

Alanine, phenyl-, D-

Role

alias

Source

itcmdb_public

Preferred

Name

C02265

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 6267

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:16998

Role

alias

Source

TCMBank

Preferred

Name

D-Phe

Role

alias

Source

itcmdb_public

Preferred

Name

D-Phe

Role

alias

Source

HERB_v2

Preferred

Name

D-alpha-Amino-beta-phenylpropionic acid

Role

alias

Source

itcmdb_public

Preferred

Name

D-alpha-Amino-beta-phenylpropionic acid

Role

alias

Source

TCMBank

Preferred

Name

D-alpha-Amino-beta-phenylpropionic acid

Role

alias

Source

HERB_v2

Preferred

Name

DivK1c_000453

Role

alias

Source

TCMBank

Preferred

Name

EINECS 211-603-5

Role

alias

Source

TCMBank

Preferred

Name

H-D-Phe-OH

Role

alias

Source

HERB_v2

Preferred

Name

H-D-Phe-OH

Role

alias

Source

itcmdb_public

Preferred

Name

IDI1_000453

Role

alias

Source

TCMBank

Preferred

Name

InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12

Role

alias

Source

TCMBank

Preferred

Name

KBio1_000453

Role

alias

Source

TCMBank

Preferred

Name

KBio2_002205

Role

alias

Source

TCMBank

Preferred

Name

KBio2_004773

Role

alias

Source

TCMBank

Preferred

Name

KBio2_007341

Role

alias

Source

TCMBank

Preferred

Name

KBioGR_001529

Role

alias

Source

TCMBank

Preferred

Name

KBioSS_002205

Role

alias

Source

TCMBank

Preferred

Name

NCGC00163338-01

Role

alias

Source

TCMBank

Preferred

Name

NCI-C60195

Role

alias

Source

TCMBank

Preferred

Name

NINDS_000453

Role

alias

Source

TCMBank

Preferred

Name

NSC 25005

Role

alias

Source

TCMBank

Preferred

Name

P1751_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

Phenylalanine D-form

Role

alias

Source

HERB_v2

Preferred

Name

Phenylalanine D-form

Role

alias

Source

TCMBank

Preferred

Name

Phenylalanine D-form

Role

alias

Source

itcmdb_public

Preferred

Name

SPBio_001436

Role

alias

Source

TCMBank

Preferred

Name

SPECTRUM1503391

Role

alias

Source

TCMBank

Preferred

Name

Sabiden

Role

alias

Source

HERB_v2

Preferred

Name

Sabiden

Role

alias

Source

itcmdb_public

Preferred

Name

Spectrum2_001558

Role

alias

Source

TCMBank

Preferred

Name

Spectrum4_000865

Role

alias

Source

TCMBank

Preferred

Name

Spectrum5_001137

Role

alias

Source

TCMBank

Preferred

Name

Spectrum_001725

Role

alias

Source

TCMBank

Preferred

Name

L-Phenylalanine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Phenylalanine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

L-(-)-Phenylalanine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

L-phenylalanine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

肉苁蓉;陆地棉;美洲白杨;槟榔;宁夏枸杞子;白芍药;日本香薷;球花党蔘;川党参;党参;素花党参;中华鸡屎藤;半夏

Role

TCM_name

Source

TCMBank

Preferred

Name

ROU CONG RONG;LU DI MIAN;MEI ZHOU BAI YANG;BING LANG;NING XIA GOU QI ZI;BAI SHAO YAO;RI BEN XIANG RU;QIU HUA DANG SHEN;CHUAN DANG SHEN;DANG SHEN;SU HUA DANG SHEN;ZHONG HUA JI SHI TENG;BAN XIA

Role

TCM_name2

Source

TCMBank

Preferred

Name

DesertIiving Cistanche;Upland Cotton ;American Aspen;BetenutpaIm;Barbary WoIfberry Frui t;Common Peony;Japanese Elsholtzia* ;Subglobose Asiabell;Szechwan Tangshen;Pilose Asiabell;Moderate Asiabell ;Chinese Fevervine;Ternate Pinellia

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2S)-2-amino-3-phenylpropanoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(2S)-2-ammonio-3-phenylpropanoate

Role

alias

Source

TCMBank

Preferred

Name

(2S)-2-azaniumyl-3-phenylpropanoate

Role

alias

Source

TCMBank

Preferred

Name

(L)-Phenylalanine

Role

alias

Source

itcmdb_public

Preferred

Name

(S)-2-Amino-3-phenylpropanoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(S)-2-Amino-3-phenylpropionic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(S)-Phenylalanine

Role

alias

Source

itcmdb_public

Preferred

Name

2S-alpha-phenylalanine

Role

alias

Source

TCMBank

Preferred

Name

3-Phenyl-L-alanine

Role

alias

Source

itcmdb_public

Preferred

Name

3-Phenylalanine

Role

alias

Source

HERB_v2

Preferred

Name

63-91-2

Role

alias

Source

HERB_v2

Preferred

Name

AC1OBQNX

Role

alias

Source

SymMap_v2

Preferred

Name

CHEBI:58095

Role

alias

Source

TCMBank

Preferred

Name

CJ-00758

Role

alias

Source

TCMBank

Preferred

Name

L-phenylalanine zwitterion

Role

alias

Source

SymMap_v2

Preferred

Name

Phenyl alanine

Role

alias

Source

TCMBank

Preferred

Name

ZB003544

Role

alias

Source

SymMap_v2

Preferred

Name

phenylalanine

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

(2R)-2-amino-3-phenyl-propionic acid(2R)-2-amino-3-phenylpropanoic acid(R)-2-AMINO-3-PHENYLPROPANOIC ACID(R)-2-Amino-3-phenylpropionic acid10549-11-8673-06-378030_FLUKAAlanine, phenyl-, D-C02265CCRIS 6267CHEBI:16998D-PheD-alpha-Amino-beta-phenylpropionic acidDivK1c_000453EINECS 211-603-5H-D-Phe-OHIDI1_000453InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12KBio1_000453KBio2_002205KBio2_004773KBio2_007341KBioGR_001529KBioSS_002205NCGC00163338-01NCI-C60195NINDS_000453NSC 25005P1751_SIGMAPhenylalanine D-formSPBio_001436SPECTRUM1503391SabidenSpectrum2_001558Spectrum4_000865Spectrum5_001137Spectrum_001725L-PhenylalaninePhenylalanineL-(-)-Phenylalanine肉苁蓉;陆地棉;美洲白杨;槟榔;宁夏枸杞子;白芍药;日本香薷;球花党蔘;川党参;党参;素花党参;中华鸡屎藤;半夏ROU CONG RONG;LU DI MIAN;MEI ZHOU BAI YANG;BING LANG;NING XIA GOU QI ZI;BAI SHAO YAO;RI BEN XIANG RU;QIU HUA DANG SHEN;CHUAN DANG SHEN;DANG SHEN;SU HUA DANG SHEN;ZHONG HUA JI SHI TENG;BAN XIADesertIiving Cistanche;Upland Cotton ;American Aspen;BetenutpaIm;Barbary WoIfberry Frui t;Common Peony;Japanese Elsholtzia* ;Subglobose Asiabell;Szechwan Tangshen;Pilose Asiabell;Moderate Asiabell ;Chinese Fevervine;Ternate Pinellia(2S)-2-amino-3-phenylpropanoic acid(2S)-2-ammonio-3-phenylpropanoate(2S)-2-azaniumyl-3-phenylpropanoate(L)-Phenylalanine(S)-2-Amino-3-phenylpropanoic acid(S)-2-Amino-3-phenylpropionic acid(S)-Phenylalanine2S-alpha-phenylalanine3-Phenyl-L-alanine3-Phenylalanine63-91-2AC1OBQNXCHEBI:58095CJ-00758L-phenylalanine zwitterionPhenyl alanineZB003544

Cross References

Trusted external identifiers retained for this final record.

Cas

673-06-3

Herb

HBIN024449HBIN033585HBIN039503

Tcmid

170793337435100

Tcmsp

MOL002704

Sym Map

SMIT04897SMIT17168SMIT24979

Pub Chem

7156761406925665

Tcmbank

TCMBANKIN019652TCMBANKIN005990TCMBANKIN023626TCMBANKIN056927

Etcm Ingredient

D-PhenylalanineL-(-)-PhenylalaninePhenylalanine

Itcmdb Generated

ITX-INGREDIENT-3A37F4AC3327ITX-INGREDIENT-65B02597837BITX-INGREDIENT-9B5495400384ITX-INGREDIENT-CD03CDFFFE83ITX-INGREDIENT-D00B2316287F

Attributes

Merged source attributes and domain-specific metadata.

3.02205

2.5277

2.60262

Bic

0.75551

Cic

0.5629

Phi

2.96186

Sic

0.84298

Log D

-1.552

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

-1.605

Chi 0

8.97469

Chi 1

5.69837

Chi 2

4.96103

In Ch I

InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1

Mol Wt

165.192

Pmi X

26.3527

Cas Id

673-06-3

Energy

16.35

Sc 3 C

Sc 3 P

Smiles

C1=CC=C(C=C1)CC(C(=O)O)N

Zagreb

Chi 3 C

0.77315

Chi 3 P

3.56793

Chi V 0

6.60402

Chi V 1

3.72222

Chi V 2

2.63445

Kappa 1

10.0833

Kappa 2

4.88888

Kappa 3

3.51562

Mol Log P

0.641

Sc 3 Ch

Version

v1,v2

Alog P Mr

39.573

Chi 3 Ch

Dipole X

-1.77075

Dipole Y

-2.81332

Dipole Z

-0.75209

Iac Mean

1.54168

In Ch Ikey

COLNVLDHVKWLRT-MRVPVSSYSA-N

Is Chiral

Ob Score

92.8692.86028292.86028238

Suppress

Tcm Name

肉苁蓉;陆地棉;美洲白杨;槟榔;宁夏枸杞子;白芍药;日本香薷;球花党蔘;川党参;党参;素花党参;中华鸡屎藤;半夏

Admet Bbb

-0.907

Chi V 3 C

0.2884

Chi V 3 P

1.61563

Es Sum D O

10.378

Es Sum T N

E Adj Equ

106.313

E Adj Mag

147.207

Hba Count

Hbd Count

Iac Total

35.4588

Jurs Rasa

0.57665

Jurs Rncg

0.26073

Jurs Rncs

12.9625

Jurs Rpcg

0.74304

Jurs Rpcs

6.46075

Jurs Rpsa

0.42334

Jurs Sasa

329.626

Jurs Tasa

190.081

Jurs Tpsa

139.545

Num Atoms

Num Bonds

Num Rings

Shadow Xy

48.4428

Shadow Xz

33.9713

Shadow Yz

19.0747

Shadow Nu

2.46008

Tcm Name2

ROU CONG RONG;LU DI MIAN;MEI ZHOU BAI YANG;BING LANG;NING XIA GOU QI ZI;BAI SHAO YAO;RI BEN XIANG RU;QIU HUA DANG SHEN;CHUAN DANG SHEN;DANG SHEN;SU HUA DANG SHEN;ZHONG HUA JI SHI TENG;BAN XIA

V Adj Equ

93.6032

V Adj Mag

110.039

Mol2 Path

/TCM_database/2003_3d_all/6772.mol2

Reference

2658660, 2, 658,660, 5521

Chi V 3 Ch

Dipole Mag

3.40821

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

8.518

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

8.9025

Kappa 2 Am

3.99239

Kappa 3 Am

2.76371

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

9.342

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

0.951

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

-0.96

Es Sum S Ch3

Es Sum S Nh2

5.348

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-292.431

Jurs Dpsa 3

53.1083

Jurs Fnsa 1

0.94357

Jurs Fnsa 2

-1.19609

Jurs Fnsa 3

-0.15099

Jurs Fpsa 1

0.05642

Jurs Fpsa 2

0.02092

Jurs Fpsa 3

0.01013

Jurs Pnsa 1

311.029

Jurs Pnsa 2

-394.262

Jurs Pnsa 3

-49.7687

Jurs Ppsa 1

18.5975

Jurs Ppsa 3

3.33964

Jurs Wnsa 1

102.523

Jurs Wnsa 2

-129.959

Jurs Wnsa 3

-16.405

Jurs Wpsa 1

6.13022

Jurs Wpsa 3

1.10083

Num Pi Bonds

Tcm Name En

Admet Psa 2 D

64.656

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

0.385

Es Sum Ss Nh2

Es Sum Sss Ch

-0.799

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

0.874

Admet Ext Ppb

-3.62939

Drug Likeness

0.69

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

2.29065

Shadow Xyfrac

0.73841

Shadow Xzfrac

0.70909

Shadow Yzfrac

0.71528

Strain Energy

15.6

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

165.079

Molecular Sasa

342.572

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

10.8563

Shadow Ylength

6.04293

Shadow Zlength

4.41296

Admet Bbb Level

Isomeric Smiles

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

Molecular Savol

300.829

Molecule Weight

165.21

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-5.50381

Admet Solubility

-1.104

Canonical Smiles

C1=CC=C(C=C1)CC(C(=O)O)N

Herb Alias Names

673-06-3H-D-Phe-OH(2R)-2-amino-3-phenylpropanoic acidSabidenPhenylalanine D-formD-PheAlanine, phenyl-, D-(R)-2-AMINO-3-PHENYLPROPANOIC ACIDD-alpha-Amino-beta-phenylpropionic acid

Minimized Energy

0.75

Molecular Weight

165.080

Molecular Volume

138.22

Molecular Weight

165.19

Molecule Formula

C9H11NO2

Num Macro Chains

Molecular Formula

C9H11NO2

Molecular Formula

C9H11NO2

Molecular Formula

C9H11NO2

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

131.524

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.051

Admet Ext Hepatotoxic

-11.3195

Admet Unknown Alog P98

Molecular Surface Area

178.84

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

63.32

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.383

Admet Ext Ppb Applicability#Md

8.85197

Fda Maximum Daily Dose (Fdamdd)

0.014

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

11.6061

Admet Ext Ppb Applicability#Mdpvalue

0.99834

Molecular Fractional Polar Surface Area

0.354

Admet Ext Hepatotoxic Applicability#Md

5.94794

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.006757

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.999988

Quantitative Estimate Of Drug Likeness（Qed）

0.690