Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 3Ingredient: 1Meta-analysis: 7Reference: 5Target: 24Links: 39
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28857
- Core Entity Id
- 35263
- Source Entity Count
- 1
- Preferred Name
- Oxytocin
- Name En
- Pubchem Id
- 439302
- Smiles Canonical
- CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
- Molecular Formula
- C43H66N12O12S2
- Molecular Weight
- 1007.2070
- Inchikey
- XNOPRXBHLZRZKH-DSZYJQQASA-N
- Inchi
- InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1
- Isomeric Smiles
- CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
- Cas Id
- Ob Score
- Mol Logp
- -3.6086
- Num H Donors
- 12
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 17
- Drug Likeness
- 0.0670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Oxytocin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oxytocin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oxytocin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
oxytocin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
50-56-6
Role
alias
Source
HERB_v2
Preferred
No
Name
50-56-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Endopituitrina
Role
alias
Source
HERB_v2
Preferred
No
Name
Endopituitrina
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ocytocin
Role
alias
Source
HERB_v2
Preferred
No
Name
Ocytocin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Orasthin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Orasthin
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxystin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxystin
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxytocinum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxytocinum
Role
alias
Source
HERB_v2
Preferred
No
Name
Pitocin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pitocin
Role
alias
Source
HERB_v2
Preferred
No
Name
Syntocinon
Role
alias
Source
HERB_v2
Preferred
No
Name
Syntocinon
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Hypophamine
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Hypophamine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
50-56-6EndopituitrinaOcytocinOrasthinOxystinOxytocinumPitocinSyntocinonalpha-Hypophamine
Cross References
Trusted external identifiers retained for this final record.
Hit
C0280
Herb
HBIN038531
Npass
NPC326349
Tcmid
16467
Pub Chem
439302
Tcmbank
TCMBANKIN003167
Etcm Ingredient
Oxytocin
Itcmdb Generated
ITX-INGREDIENT-ADD60F02F921
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1
Mol Wt
1007.206999999999
Smiles
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
Mol Log P
-3.608600000000008
In Ch Ikey
XNOPRXBHLZRZKH-DSZYJQQASA-N
Num Hdonors
12
Drug Likeness
0.067
Num Hacceptors
15
Isomeric Smiles
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
Canonical Smiles
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
Herb Alias Names
50-56-6PitocinEndopituitrinaOcytocinSyntocinonOxytocinumOrasthinOxystinalpha-Hypophamine
Molecular Weight
1006.440
Molecular Weight
1007.2 g/mol
Molecular Formula
C43H66N12O12S2
Molecular Formula
C43H66N12O12S2
Molecular Formula
C43H66N12O12S2
Num Rotatable Bonds
17
Fda Maximum Daily Dose (Fdamdd)
0.021
Quantitative Estimate Of Drug Likeness（Qed）
0.067