Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 8Experiment: 1Ingredient: 1Target: 17Links: 28
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15933
- Core Entity Id
- 20879
- Source Entity Count
- 1
- Preferred Name
- Cyclosporin a
- Name En
- Pubchem Id
- 132274082
- Smiles Canonical
- CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
- Molecular Formula
- C62H111N11O12
- Molecular Weight
- 1202.6350
- Inchikey
- PMATZTZNYRCHOR-CGLBZJNRSA-N
- Inchi
- InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
- Isomeric Smiles
- CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.2690
- Num H Donors
- 5
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.1480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyclosporin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cyclosporin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cyclosporin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cyclosporin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
59865-13-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
59865-13-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Ciclosporin
Role
alias
Source
HERB_v2
Preferred
No
Name
Ciclosporin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclosporin
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclosporin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclosporine A
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclosporine A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neoral
Role
alias
Source
HERB_v2
Preferred
No
Name
Neoral
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ramihyphin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Ramihyphin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sandimmun
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sandimmun
Role
alias
Source
HERB_v2
Preferred
No
Name
Sandimmune
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sandimmune
Role
alias
Source
HERB_v2
Preferred
No
Name
cyclosporine
Role
alias
Source
HERB_v2
Preferred
No
Name
cyclosporine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
59865-13-3CiclosporinCyclosporinCyclosporine ANeoralRamihyphin ASandimmunSandimmunecyclosporine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022374
Tcm Id
16673
Pub Chem
1322740825284373
Tcmbank
TCMBANKIN031540
Etcm Ingredient
cyclosporin A
Itcmdb Generated
ITX-INGREDIENT-67AB83E49DD7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
Mol Wt
1202.634999999998
Smiles
CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
Mol Log P
3.269000000000006
In Ch Ikey
PMATZTZNYRCHOR-CGLBZJNRSA-N
Num Hdonors
5
Drug Likeness
0.148
Num Hacceptors
12
Isomeric Smiles
CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
Canonical Smiles
CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
Herb Alias Names
cyclosporineCiclosporinCyclosporin59865-13-3SandimmuneCyclosporine ANeoralSandimmunRamihyphin A
Molecular Weight
1201.840
Molecular Weight
1202.6 g/mol
Molecular Formula
C62H111N11O12
Molecular Formula
C62H111N11O12
Molecular Formula
C62H111N11O12
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.011
Quantitative Estimate Of Drug Likeness（Qed）
0.148