ITCMDBv1
IngredientID 36312

Vasopressin

C46H65N13O12S2

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Experiment: 4Herb: 2Ingredient: 1Meta-analysis: 8Target: 13Links: 38
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36312
Core Entity Id
43555
Source Entity Count
1
Preferred Name
Vasopressin
Name En
Pubchem Id
53477739
Smiles Canonical
C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N
Molecular Formula
C46H65N13O12S2
Molecular Weight
1056.2390
Inchikey
BJFIDCADFRDPIO-ZCCHBGLBSA-N
Inchi
InChI=1S/C46H65N13O12S2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69)/t28-,29?,30-,31-,32-,33-,34-,35-/m0/s1
Isomeric Smiles
C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N
Cas Id
Ob Score
Mol Logp
-4.3291
Num H Donors
13
Num H Acceptors
16
Num Rotatable Bonds
19
Drug Likeness
0.0470
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Vasopressin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vasopressin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vasopressin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
vasopressin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-(Phenylalanine)-8-lysine oxytocin
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(Phenylalanine)-8-lysine oxytocin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-amino-2-{[(2S)-1-{[(4R,7S,10S,13S,16S,19R)-19-amino-13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)hexanamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-amino-2-{[(2S)-1-{[(4R,7S,10S,13S,16S,19R)-19-amino-13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)hexanamide
Role
alias
Source
HERB_v2
Preferred
No
Name
8-L-Lysine vasopressin
Role
alias
Source
HERB_v2
Preferred
No
Name
8-L-Lysine vasopressin
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM627975
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM627975
Role
alias
Source
HERB_v2
Preferred
No
Name
CVD-0019448
Role
alias
Source
HERB_v2
Preferred
No
Name
CVD-0019448
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pressyn
Role
alias
Source
HERB_v2
Preferred
No
Name
Pressyn
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q60496436
Role
alias
Source
HERB_v2
Preferred
No
Name
Q60496436
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-(Phenylalanine)-8-lysine oxytocin6-amino-2-{[(2S)-1-{[(4R,7S,10S,13S,16S,19R)-19-amino-13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)hexanamide8-L-Lysine vasopressinBDBM627975CVD-0019448PressynQ60496436

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN047763
Npass
NPC240285
Tcmid
22337
Pub Chem
53477739
Tcmbank
TCMBANKIN032404
Drug Bank
DB00067
Etcm Ingredient
Vasopressin
Itcmdb Generated
ITX-INGREDIENT-FABEE08BEB1E

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C46H65N13O12S2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69)/t28-,29?,30-,31-,32-,33-,34-,35-/m0/s1
Mol Wt
1056.238999999999
Smiles
C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N
Mol Log P
-4.329100000000019
In Ch Ikey
BJFIDCADFRDPIO-ZCCHBGLBSA-N
Num Hdonors
13
Drug Likeness
0.047
Num Hacceptors
16
Isomeric Smiles
C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N
Canonical Smiles
C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N
Herb Alias Names
8-L-Lysine vasopressinPressyn3-(Phenylalanine)-8-lysine oxytocinBDBM627975CVD-0019448Q604964366-amino-2-{[(2S)-1-{[(4R,7S,10S,13S,16S,19R)-19-amino-13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)hexanamide
Molecular Weight
1096.430
Molecular Formula
C46H64N16O12S2
Molecular Formula
C46H65N13O12S2
Molecular Formula
C46H65N13O12S2
Num Rotatable Bonds
19
Fda Maximum Daily Dose (Fdamdd)
0.555
Quantitative Estimate Of Drug Likeness（Qed）
0.028