ITCMDBv1
IngredientID 19903

Gastrin

C97H126N20O32S

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Relationship Network

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Herb: 7Ingredient: 1Target: 12Links: 19
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19903
Core Entity Id
25302
Source Entity Count
1
Preferred Name
Gastrin
Name En
Pubchem Id
44288444
Smiles Canonical
CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC4=CC=CC=C4)C(=O)N)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C7CCCN7C(=O)CNC(=O)C(CCC(=O)O)N
Molecular Formula
C97H126N20O32S
Molecular Weight
2116.2500
Inchikey
AOXOCDRNSPFDPE-UKEONUMOSA-N
Inchi
InChI=1S/C97H126N20O32S/c1-49(2)39-68(114-95(147)71(43-54-46-101-60-18-11-9-16-57(54)60)116-97(149)73-19-12-37-117(73)75(120)48-103-85(137)58(98)24-30-76(121)122)93(145)110-65(29-35-81(131)132)91(143)109-64(28-34-80(129)130)90(142)108-63(27-33-79(127)128)89(141)107-62(26-32-78(125)126)88(140)106-61(25-31-77(123)124)87(139)104-50(3)84(136)113-69(41-52-20-22-55(118)23-21-52)86(138)102-47-74(119)105-70(42-53-45-100-59-17-10-8-15-56(53)59)94(146)111-66(36-38-150-4)92(144)115-72(44-82(133)134)96(148)112-67(83(99)135)40-51-13-6-5-7-14-51/h5-11,13-18,20-23,45-46,49-50,58,61-73,100-101,118H,12,19,24-44,47-48,98H2,1-4H3,(H2,99,135)(H,102,138)(H,103,137)(H,104,139)(H,105,119)(H,106,140)(H,107,141)(H,108,142)(H,109,143)(H,110,145)(H,111,146)(H,112,148)(H,113,136)(H,114,147)(H,115,144)(H,116,149)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)/t50-,58+,61-,62-,63-,64+,65+,66-,67-,68+,69-,70-,71+,72-,73+/m1/s1
Isomeric Smiles
C[C@H](C(=O)N[C@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)N[C@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@H](CCSC)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC4=CC=CC=C4)C(=O)N)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@@H]7CCCN7C(=O)CNC(=O)[C@H](CCC(=O)O)N
Cas Id
Ob Score
Mol Logp
-3.5536
Num H Donors
27
Num H Acceptors
27
Num Rotatable Bonds
65
Drug Likeness
0.0180
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Gastrin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gastrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gastrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gastrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gastrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[2-(2-{2-[2-{2-[2-(2-Amino-3-phenyl-propionylamino)-3-carboxy-propionylamino]-4-methylsulfanyl-butyrylamino}-3-(1H-indol-3-yl)-propionylamino]-acetylamino}-4-methylsulfanyl-butyrylamino)-3-(4-sulfo-phenyl)-propionylamino]-succinic acid(gastrin)(Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2)
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[2-(2-{2-[2-{2-[2-(2-Amino-3-phenyl-propionylamino)-3-carboxy-propionylamino]-4-methylsulfanyl-butyrylamino}-3-(1H-indol-3-yl)-propionylamino]-acetylamino}-4-methylsulfanyl-butyrylamino)-3-(4-sulfo-phenyl)-propionylamino]-succinic acid(gastrin)(Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2)
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50026690
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50026690
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL413654
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL413654
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-[2-(2-{2-[2-{2-[2-(2-Amino-3-phenyl-propionylamino)-3-carboxy-propionylamino]-4-methylsulfanyl-butyrylamino}-3-(1H-indol-3-yl)-propionylamino]-acetylamino}-4-methylsulfanyl-butyrylamino)-3-(4-sulfo-phenyl)-propionylamino]-succinic acid(gastrin)(Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2)BDBM50026690CHEMBL413654

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN027382
Npass
NPC153400
Tcmid
24275
Sym Map
SMIT24068
Pub Chem
44288444
Tcmbank
TCMBANKIN001147
Itcmdb Generated
ITX-INGREDIENT-70146FAB74F2

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C97H126N20O32S/c1-49(2)39-68(114-95(147)71(43-54-46-101-60-18-11-9-16-57(54)60)116-97(149)73-19-12-37-117(73)75(120)48-103-85(137)58(98)24-30-76(121)122)93(145)110-65(29-35-81(131)132)91(143)109-64(28-34-80(129)130)90(142)108-63(27-33-79(127)128)89(141)107-62(26-32-78(125)126)88(140)106-61(25-31-77(123)124)87(139)104-50(3)84(136)113-69(41-52-20-22-55(118)23-21-52)86(138)102-47-74(119)105-70(42-53-45-100-59-17-10-8-15-56(53)59)94(146)111-66(36-38-150-4)92(144)115-72(44-82(133)134)96(148)112-67(83(99)135)40-51-13-6-5-7-14-51/h5-11,13-18,20-23,45-46,49-50,58,61-73,100-101,118H,12,19,24-44,47-48,98H2,1-4H3,(H2,99,135)(H,102,138)(H,103,137)(H,104,139)(H,105,119)(H,106,140)(H,107,141)(H,108,142)(H,109,143)(H,110,145)(H,111,146)(H,112,148)(H,113,136)(H,114,147)(H,115,144)(H,116,149)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)/t50-,58+,61-,62-,63-,64+,65+,66-,67-,68+,69-,70-,71+,72-,73+/m1/s1
Mol Wt
2116.250000000001
Smiles
CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC4=CC=CC=C4)C(=O)N)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C7CCCN7C(=O)CNC(=O)C(CCC(=O)O)N
Mol Log P
-3.553599999999962
Version
v2
In Ch Ikey
AOXOCDRNSPFDPE-UKEONUMOSA-N
Suppress
0
Num Hdonors
27
Drug Likeness
0.018
Num Hacceptors
27
Isomeric Smiles
C[C@H](C(=O)N[C@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)N[C@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@H](CCSC)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC4=CC=CC=C4)C(=O)N)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@@H]7CCCN7C(=O)CNC(=O)[C@H](CCC(=O)O)N
Canonical Smiles
CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC4=CC=CC=C4)C(=O)N)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C7CCCN7C(=O)CNC(=O)C(CCC(=O)O)N
Herb Alias Names
CHEMBL413654BDBM500266902-[2-(2-{2-[2-{2-[2-(2-Amino-3-phenyl-propionylamino)-3-carboxy-propionylamino]-4-methylsulfanyl-butyrylamino}-3-(1H-indol-3-yl)-propionylamino]-acetylamino}-4-methylsulfanyl-butyrylamino)-3-(4-sulfo-phenyl)-propionylamino]-succinic acid(gastrin)(Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2)
Molecular Formula
C97H126N20O32S
Molecular Formula
C97H126N20O32S
Num Rotatable Bonds
65