IngredientID 29575

Pha

C35H36N4O5

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

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29575
Core Entity Id: 36056
Source Entity Count: 1
Preferred Name: Pha
Name En
Pubchem Id: 135887873
Smiles Canonical: CCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C(=C4O)C(=O)OC)C)C
Molecular Formula: C35H36N4O5
Molecular Weight: 592.6960
Inchikey: UNLBHPSIJQEMKR-UWJYYQICSA-N
Inchi: InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,38-39,42H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-/m0/s1
Isomeric Smiles: CCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C(=C4O)C(=O)OC)C)C
Cas Id: 1240771
Ob Score: 41.6179
Mol Logp: 7.4678
Num H Donors: 4
Num H Acceptors: 6
Num Rotatable Bonds: 6
Drug Likeness: 0.2550
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Pha

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

PHA

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Pha

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Pha

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Pha

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

(L)-Phenylalanine

Role

alias

Source

TCMBank

Preferred

Name

(S)-(-)-Phenylalanine

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

(S)-alpha-Amino-benzenepropanoic acid

Role

alias

Source

TCMBank

Preferred

Name

(S)-alpha-Amino-beta-phenylpropionic acid

Role

alias

Source

TCMBank

Preferred

Name

(S)-alpha-Aminohydrocinnamic acid

Role

alias

Source

TCMBank

Preferred

Name

10549-09-4

Role

alias

Source

TCMBank

Preferred

Name

2-Amino-3-phenylpropionic acid, L-

Role

alias

Source

TCMBank

Preferred

Name

3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1?,?.1(1)?,(1)(3).1(1)?,(1)?.0(2),?]hexacosa-1(23),2(6),3,5(26),7,9,11,13,15,17,19-undecaen-22-yl]propanoic acid

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

5297-02-9

Role

alias

Source

TCMBank

Preferred

Name

67675-33-6

Role

alias

Source

TCMBank

Preferred

Name

78019_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

BDBM32618

Role

alias

Source

HERB_v2

Preferred

Name

BDBM32618

Role

alias

Source

itcmdb_public

Preferred

Name

Benzenepropanoic acid, alpha-amino-, (S)-

Role

alias

Source

TCMBank

Preferred

Name

C00079

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 6767

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:17295

Role

alias

Source

TCMBank

Preferred

Name

D00021

Role

alias

Source

TCMBank

Preferred

Name

EINECS 200-568-1

Role

alias

Source

TCMBank

Preferred

Name

FEMA No. 3585

Role

alias

Source

TCMBank

Preferred

Name

Fenilalanina [Spanish]

Role

alias

Source

TCMBank

Preferred

Name

HSDB 1825

Role

alias

Source

TCMBank

Preferred

Name

Hydrocinnamic acid, alpha-amino-

Role

alias

Source

TCMBank

Preferred

Name

L-Alanine, 3-phenyl-

Role

alias

Source

TCMBank

Preferred

Name

L-PHENYLALININE

Role

alias

Source

TCMBank

Preferred

Name

L-Phenylalanine (JP15)

Role

alias

Source

TCMBank

Preferred

Name

LS-1515

Role

alias

Source

TCMBank

Preferred

Name

MTY

Role

alias

Source

TCMBank

Preferred

Name

NCGC00013103

Role

alias

Source

TCMBank

Preferred

Name

NCGC00095047-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00095047-02

Role

alias

Source

TCMBank

Preferred

Name

NCGC00095047-04

Role

alias

Source

TCMBank

Preferred

Name

NCI9959

Role

alias

Source

TCMBank

Preferred

Name

NCIStruc1_000204

Role

alias

Source

TCMBank

Preferred

Name

NCIStruc2_000248

Role

alias

Source

TCMBank

Preferred

Name

NSC 79477

Role

alias

Source

TCMBank

Preferred

Name

NSC-9959

Role

alias

Source

TCMBank

Preferred

Name

P2126_SIAL

Role

alias

Source

TCMBank

Preferred

Name

P5482_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

P8740_SIAL

Role

alias

Source

TCMBank

Preferred

Name

Phenylalanine (USP/INN)

Role

alias

Source

TCMBank

Preferred

Name

Phenylalanine (VAN)

Role

alias

Source

TCMBank

Preferred

Name

Phenylalanine [USAN:INN:JAN]

Role

alias

Source

TCMBank

Preferred

Name

Phenylalanine, L-

Role

alias

Source

TCMBank

Preferred

Name

Phenylalaninum [Latin]

Role

alias

Source

TCMBank

Preferred

Name

ST5406159

Role

alias

Source

TCMBank

Preferred

Name

UNLBHPSIJQEMKR-UWJYYQICSA-N

Role

alias

Source

HERB_v2

Preferred

Name

UNLBHPSIJQEMKR-UWJYYQICSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

W358509_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

alpha-Amino-beta-phenylpropionic acid, L-

Role

alias

Source

TCMBank

Preferred

Name

alpha-Aminohydrocinnamic acid, L-

Role

alias

Source

TCMBank

Preferred

Name

alpha-aminohydrocinnamic acid

Role

alias

Source

TCMBank

Preferred

Name

beta-Phenyl-L-alanine

Role

alias

Source

TCMBank

Preferred

Name

beta-Phenylalnine, (-)-

Role

alias

Source

TCMBank

Preferred

Name

beta-phenylalanine

Role

alias

Source

TCMBank

Preferred

Name

nchembio816-comp8

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(2S)-2-amino-3-phenyl-propionic acid(2S)-2-amino-3-phenylpropanoic acid(L)-Phenylalanine(S)-(-)-Phenylalanine(S)-2-Amino-3-phenylpropanoic acid(S)-2-Amino-3-phenylpropionic acid(S)-alpha-Amino-benzenepropanoic acid(S)-alpha-Amino-beta-phenylpropionic acid(S)-alpha-Aminohydrocinnamic acid10549-09-42-Amino-3-phenylpropionic acid, L-3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1?,?.1(1)?,(1)(3).1(1)?,(1)?.0(2),?]hexacosa-1(23),2(6),3,5(26),7,9,11,13,15,17,19-undecaen-22-yl]propanoic acid5297-02-967675-33-678019_FLUKABDBM32618Benzenepropanoic acid, alpha-amino-, (S)-C00079CCRIS 6767CHEBI:17295D00021EINECS 200-568-1FEMA No. 3585Fenilalanina [Spanish]HSDB 1825Hydrocinnamic acid, alpha-amino-L-Alanine, 3-phenyl-L-PHENYLALININEL-Phenylalanine (JP15)LS-1515MTYNCGC00013103NCGC00095047-01NCGC00095047-02NCGC00095047-04NCI9959NCIStruc1_000204NCIStruc2_000248NSC 79477NSC-9959P2126_SIALP5482_SIGMAP8740_SIALPhenylalanine (USP/INN)Phenylalanine (VAN)Phenylalanine [USAN:INN:JAN]Phenylalanine, L-Phenylalaninum [Latin]ST5406159UNLBHPSIJQEMKR-UWJYYQICSA-NW358509_ALDRICHalpha-Amino-beta-phenylpropionic acid, L-alpha-Aminohydrocinnamic acid, L-alpha-aminohydrocinnamic acidbeta-Phenyl-L-alaninebeta-Phenylalnine, (-)-beta-phenylalaninenchembio816-comp8

Cross References

Trusted external identifiers retained for this final record.

Cas

5297-02-9

Herb

HBIN039396

Tcmsp

MOL000041

Sym Map

SMIT02727

Pub Chem

135887873

Tcmbank

TCMBANKIN009064

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,38-39,42H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-/m0/s1

Mol Wt

592.6960000000003

Cas Id

1240771

Smiles

CCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C(=C4O)C(=O)OC)C)C

Mol Log P

7.467820000000008

Version

v1,v2

In Ch Ikey

UNLBHPSIJQEMKR-UWJYYQICSA-N

Ob Score

41.61788441.6178844441.618

Suppress

Num Hdonors

Drug Likeness

0.255

Num Hacceptors

Isomeric Smiles

CCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C(=C4O)C(=O)OC)C)C

Molecule Weight

165.21

Canonical Smiles

CCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C(=C4O)C(=O)OC)C)C

Herb Alias Names

BDBM32618UNLBHPSIJQEMKR-UWJYYQICSA-N3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1?,?.1(1)?,(1)(3).1(1)?,(1)?.0(2),?]hexacosa-1(23),2(6),3,5(26),7,9,11,13,15,17,19-undecaen-22-yl]propanoic acid

Molecular Weight

592.7 g/mol

Molecular Formula

C35H36N4O5

Molecular Formula

C35H36N4O5

Num Rotatable Bonds