Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 5Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14216
- Core Entity Id
- 18969
- Source Entity Count
- 1
- Preferred Name
- Cherimolacyclopeptide f
- Name En
- Pubchem Id
- 101773878
- Smiles Canonical
- CCC(C)C1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)NCC(=O)NC(C(=O)NCC(=O)N1)CCSC)CCSC)CC(C)C)CC4=CC=C(C=C4)O
- Molecular Formula
- C45H69N9O10S2
- Molecular Weight
- 960.2340
- Inchikey
- MSOKWXAMNQYLTA-DEAILCOJSA-N
- Inchi
- InChI=1S/C45H69N9O10S2/c1-7-27(4)38-43(62)50-32(23-28-12-14-29(55)15-13-28)40(59)51-33(22-26(2)3)45(64)54-19-9-11-35(54)42(61)49-31(17-21-66-6)44(63)53-18-8-10-34(53)41(60)47-24-36(56)48-30(16-20-65-5)39(58)46-25-37(57)52-38/h12-15,26-27,30-35,38,55H,7-11,16-25H2,1-6H3,(H,46,58)(H,47,60)(H,48,56)(H,49,61)(H,50,62)(H,51,59)(H,52,57)/t27-,30-,31-,32-,33-,34-,35-,38-/m0/s1
- Isomeric Smiles
- CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N1)CCSC)CCSC)CC(C)C)CC4=CC=C(C=C4)O
- Cas Id
- Ob Score
- Mol Logp
- 0.1851
- Num H Donors
- 8
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.1400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cherimolacyclopeptide F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cherimolacyclopeptide f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cherimolacyclopeptide f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cherimolacyclopeptide f
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL5266349
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5266349
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL5266349
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020285
Npass
NPC275110
Tcmid
3515
Pub Chem
101773878
Tcmbank
TCMBANKIN037824
Etcm Ingredient
Cherimolacyclopeptide F
Itcmdb Generated
ITX-INGREDIENT-811458DB3A24
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C45H69N9O10S2/c1-7-27(4)38-43(62)50-32(23-28-12-14-29(55)15-13-28)40(59)51-33(22-26(2)3)45(64)54-19-9-11-35(54)42(61)49-31(17-21-66-6)44(63)53-18-8-10-34(53)41(60)47-24-36(56)48-30(16-20-65-5)39(58)46-25-37(57)52-38/h12-15,26-27,30-35,38,55H,7-11,16-25H2,1-6H3,(H,46,58)(H,47,60)(H,48,56)(H,49,61)(H,50,62)(H,51,59)(H,52,57)/t27-,30-,31-,32-,33-,34-,35-,38-/m0/s1
Mol Wt
960.2339999999997
Smiles
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)NCC(=O)NC(C(=O)NCC(=O)N1)CCSC)CCSC)CC(C)C)CC4=CC=C(C=C4)O
Mol Log P
0.1850999999999999
In Ch Ikey
MSOKWXAMNQYLTA-DEAILCOJSA-N
Mol2 Path
/TCM_database/2007_3d_all/03515.mol2
Reference
5320
Num Hdonors
8
Drug Likeness
0.14
Num Hacceptors
12
Isomeric Smiles
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N1)CCSC)CCSC)CC(C)C)CC4=CC=C(C=C4)O
Canonical Smiles
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)NCC(=O)NC(C(=O)NCC(=O)N1)CCSC)CCSC)CC(C)C)CC4=CC=C(C=C4)O
Herb Alias Names
CHEMBL5266349
Molecular Weight
959.460
Molecular Weight
960.2 g/mol
Molecular Formula
C45H69N9O10S2
Molecular Formula
C45H69N9O10S2
Molecular Formula
C45H69N9O10S2
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.175
Quantitative Estimate Of Drug Likeness（Qed）
0.140