Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 7Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14213
- Core Entity Id
- 18966
- Source Entity Count
- 1
- Preferred Name
- Cherimolacyclopeptide d
- Name En
- Pubchem Id
- 11599937
- Smiles Canonical
- CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CC(C)C)C(C)O)C(C)C
- Molecular Formula
- C29H48N8O9
- Molecular Weight
- 652.7500
- Inchikey
- CWZRZUFYUGJERT-WRCKMSFESA-N
- Inchi
- InChI=1S/C29H48N8O9/c1-13(2)10-17-26(43)34-18(11-20(30)39)25(42)32-15(5)24(41)35-22(14(3)4)28(45)36-23(16(6)38)29(46)37-9-7-8-19(37)27(44)31-12-21(40)33-17/h13-19,22-23,38H,7-12H2,1-6H3,(H2,30,39)(H,31,44)(H,32,42)(H,33,40)(H,34,43)(H,35,41)(H,36,45)/t15-,16+,17-,18-,19-,22-,23-/m0/s1
- Isomeric Smiles
- C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)CC(C)C)[C@@H](C)O)C(C)C
- Cas Id
- Ob Score
- Mol Logp
- -3.4906
- Num H Donors
- 8
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cherimolacyclopeptide D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cherimolacyclopeptide d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cherimolacyclopeptide d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cherimolacyclopeptide d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL5265983
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5265983
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL5265983
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020283
Npass
NPC223956
Tcmid
3513
Pub Chem
11599937
Tcmbank
TCMBANKIN048761
Etcm Ingredient
Cherimolacyclopeptide D
Itcmdb Generated
ITX-INGREDIENT-FC0F376A8660
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H48N8O9/c1-13(2)10-17-26(43)34-18(11-20(30)39)25(42)32-15(5)24(41)35-22(14(3)4)28(45)36-23(16(6)38)29(46)37-9-7-8-19(37)27(44)31-12-21(40)33-17/h13-19,22-23,38H,7-12H2,1-6H3,(H2,30,39)(H,31,44)(H,32,42)(H,33,40)(H,34,43)(H,35,41)(H,36,45)/t15-,16+,17-,18-,19-,22-,23-/m0/s1
Mol Wt
652.7500000000001
Smiles
CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CC(C)C)C(C)O)C(C)C
Mol Log P
-3.4906
In Ch Ikey
CWZRZUFYUGJERT-WRCKMSFESA-N
Mol2 Path
/TCM_database/2007_3d_all/03513.mol2
Reference
5265
Num Hdonors
8
Drug Likeness
0.141
Num Hacceptors
9
Isomeric Smiles
C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)CC(C)C)[C@@H](C)O)C(C)C
Canonical Smiles
CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CC(C)C)C(C)O)C(C)C
Herb Alias Names
CHEMBL5265983
Molecular Weight
652.350
Molecular Weight
652.7 g/mol
Molecular Formula
C29H48N8O9
Molecular Formula
C29H48N8O9
Molecular Formula
C29H48N8O9
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.007
Quantitative Estimate Of Drug Likeness（Qed）
0.140