Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 19Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14215
- Core Entity Id
- 18968
- Source Entity Count
- 1
- Preferred Name
- Cherimolacyclopeptide e
- Name En
- Pubchem Id
- 71453397
- Smiles Canonical
- CC(C)CC1C(=O)NCC(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC3=CC=CC=C3)CC4=CC=C(C=C4)O
- Molecular Formula
- C33H42N6O7
- Molecular Weight
- 634.7340
- Inchikey
- GADNXZSOSSYVIU-FWEHEUNISA-N
- Inchi
- InChI=1S/C33H42N6O7/c1-20(2)15-24-30(43)35-19-29(42)39-14-6-9-27(39)33(46)38-26(17-22-10-12-23(40)13-11-22)32(45)37-25(16-21-7-4-3-5-8-21)31(44)34-18-28(41)36-24/h3-5,7-8,10-13,20,24-27,40H,6,9,14-19H2,1-2H3,(H,34,44)(H,35,43)(H,36,41)(H,37,45)(H,38,46)/t24-,25-,26-,27-/m0/s1
- Isomeric Smiles
- CC(C)C[C@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC3=CC=CC=C3)CC4=CC=C(C=C4)O
- Cas Id
- Ob Score
- Mol Logp
- -0.0851
- Num H Donors
- 6
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cherimolacyclopeptide E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cherimolacyclopeptide E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cherimolacyclopeptide e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cherimolacyclopeptide e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
毛叶番荔枝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO YE FAN LI ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cherimoya
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL2164615
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2164615
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
毛叶番荔枝MAO YE FAN LI ZHICherimoyaCHEMBL2164615
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020284
Npass
NPC199990
Tcmid
3514
Pub Chem
71453397
Tcmbank
TCMBANKIN045715
Etcm Ingredient
Cherimolacyclopeptide E
Itcmdb Generated
ITX-INGREDIENT-0EEC20618C4C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H42N6O7/c1-20(2)15-24-30(43)35-19-29(42)39-14-6-9-27(39)33(46)38-26(17-22-10-12-23(40)13-11-22)32(45)37-25(16-21-7-4-3-5-8-21)31(44)34-18-28(41)36-24/h3-5,7-8,10-13,20,24-27,40H,6,9,14-19H2,1-2H3,(H,34,44)(H,35,43)(H,36,41)(H,37,45)(H,38,46)/t24-,25-,26-,27-/m0/s1
Mol Wt
634.7340000000002
Mol Log P
-0.08509999999999279
In Ch Ikey
GADNXZSOSSYVIU-FWEHEUNISA-N
Tcm Name
毛叶番荔枝
Tcm Name2
MAO YE FAN LI ZHI
Mol2 Path
/TCM_database/2007_3d_all/03514.mol2
Reference
5320
Num Hdonors
6
Tcm Name En
Cherimoya
Drug Likeness
0.256
Num Hacceptors
7
Isomeric Smiles
CC(C)C[C@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC3=CC=CC=C3)CC4=CC=C(C=C4)O
Canonical Smiles
CC(C)CC1C(=O)NCC(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC3=CC=CC=C3)CC4=CC=C(C=C4)O
Herb Alias Names
CHEMBL2164615
Molecular Weight
634.310
Molecular Formula
C33H42N6O7
Molecular Formula
C33H42N6O7
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.829
Quantitative Estimate Of Drug Likeness（Qed）
0.256