ITCMDBv1
IngredientID 35252

Thymopentin

C30H49N9O9

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Herb: 1Ingredient: 1Target: 15Links: 25
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35252
Core Entity Id
42368
Source Entity Count
1
Preferred Name
Thymopentin
Name En
Pubchem Id
451417
Smiles Canonical
CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)N
Molecular Formula
C30H49N9O9
Molecular Weight
679.7760
Inchikey
PSWFFKRAVBDQEG-YGQNSOCVSA-N
Inchi
InChI=1S/C30H49N9O9/c1-16(2)24(28(46)38-22(29(47)48)14-17-8-10-18(40)11-9-17)39-27(45)21(15-23(41)42)37-26(44)20(7-3-4-12-31)36-25(43)19(32)6-5-13-35-30(33)34/h8-11,16,19-22,24,40H,3-7,12-15,31-32H2,1-2H3,(H,36,43)(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H,47,48)(H4,33,34,35)/t19-,20-,21-,22-,24-/m0/s1
Isomeric Smiles
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)N
Cas Id
69558-55-0
Ob Score
1.2370
Mol Logp
-2.4009
Num H Donors
11
Num H Acceptors
10
Num Rotatable Bonds
22
Drug Likeness
0.0350
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Thymopentin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Thymopentin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thymopentin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Thymopentin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
thymopentin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
thymopentin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6S,9S,12S,15S,18S)-1,6-diamino-9-(4-aminobutyl)-12-(carboxymethyl)-18-(4-hydroxybenzyl)-1-imino-15-isopropyl-7,10,13,16-tetraoxo-2,8,11,14,17-pentaazanonadecan-19-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6S,9S,12S,15S,18S)-1,6-diamino-9-(4-aminobutyl)-12-(carboxymethyl)-18-(4-hydroxybenzyl)-1-imino-15-isopropyl-7,10,13,16-tetraoxo-2,8,11,14,17-pentaazanonadecan-19-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
69558-55-0
Role
alias
Source
HERB_v2
Preferred
No
Name
69558-55-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arg-Lys-Asp-Val-Tyr
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arg-Lys-Asp-Val-Tyr
Role
alias
Source
HERB_v2
Preferred
No
Name
ORF-15244
Role
alias
Source
itcmdb_public
Preferred
No
Name
ORF-15244
Role
alias
Source
HERB_v2
Preferred
No
Name
Sintomodulina
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sintomodulina
Role
alias
Source
HERB_v2
Preferred
No
Name
TP-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
TP-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Thymopoietin 32-36
Role
alias
Source
HERB_v2
Preferred
No
Name
Thymopoietin 32-36
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thymopoietin pentapeptide
Role
alias
Source
HERB_v2
Preferred
No
Name
Thymopoietin pentapeptide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Timunox
Role
alias
Source
HERB_v2
Preferred
No
Name
Timunox
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(6S,9S,12S,15S,18S)-1,6-diamino-9-(4-aminobutyl)-12-(carboxymethyl)-18-(4-hydroxybenzyl)-1-imino-15-isopropyl-7,10,13,16-tetraoxo-2,8,11,14,17-pentaazanonadecan-19-oic acid69558-55-0Arg-Lys-Asp-Val-TyrORF-15244SintomodulinaTP-5Thymopoietin 32-36Thymopoietin pentapeptideTimunox

Cross References

Trusted external identifiers retained for this final record.

Cas
69558-55-0
Herb
HBIN046394
Tcmsp
MOL002740
Sym Map
SMIT04929
Pub Chem
451417
Tcmbank
TCMBANKIN012309
Drug Bank
DB11996
Etcm Ingredient
thymopentin
Itcmdb Generated
ITX-INGREDIENT-64A6B69D94AE

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H49N9O9/c1-16(2)24(28(46)38-22(29(47)48)14-17-8-10-18(40)11-9-17)39-27(45)21(15-23(41)42)37-26(44)20(7-3-4-12-31)36-25(43)19(32)6-5-13-35-30(33)34/h8-11,16,19-22,24,40H,3-7,12-15,31-32H2,1-2H3,(H,36,43)(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H,47,48)(H4,33,34,35)/t19-,20-,21-,22-,24-/m0/s1
Mol Wt
679.7759999999998
Cas Id
69558-55-0
Smiles
CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)N
Mol Log P
-2.4009
Version
v1,v2
In Ch Ikey
PSWFFKRAVBDQEG-YGQNSOCVSA-N
Ob Score
1.2371.2374741.237474334
Suppress
0
Num Hdonors
11
Drug Likeness
0.035
Num Hacceptors
10
Isomeric Smiles
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)N
Molecule Weight
679.88
Canonical Smiles
CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)N
Herb Alias Names
69558-55-0TP-5TimunoxArg-Lys-Asp-Val-TyrSintomodulinaThymopoietin pentapeptideORF-15244Thymopoietin 32-36(6S,9S,12S,15S,18S)-1,6-diamino-9-(4-aminobutyl)-12-(carboxymethyl)-18-(4-hydroxybenzyl)-1-imino-15-isopropyl-7,10,13,16-tetraoxo-2,8,11,14,17-pentaazanonadecan-19-oic acid
Molecular Weight
679.370
Molecular Weight
679.77
Molecular Formula
C30H49N9O9
Molecular Formula
C30H49N9O9
Molecular Formula
C30H49N9O9
Num Rotatable Bonds
22
Fda Maximum Daily Dose (Fdamdd)
0.041
Quantitative Estimate Of Drug Likeness（Qed）
0.035