Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30837
- Core Entity Id
- 37458
- Source Entity Count
- 1
- Preferred Name
- Psammosilenin a
- Name En
- Pubchem Id
- 5320752
- Smiles Canonical
- CC1C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)N1)CC5=CC=CC=C5)CC6=CC=CC=C6)CC7=CC=CC=C7)CC(C)C
- Molecular Formula
- C51H64N8O8
- Molecular Weight
- 917.1210
- Inchikey
- NTDOASLXLMRACR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C51H64N8O8/c1-32(2)28-39-50(66)58-26-15-24-43(58)48(64)56-40(31-36-20-11-6-12-21-36)51(67)59-27-14-23-42(59)46(62)54-38(30-35-18-9-5-10-19-35)45(61)53-37(29-34-16-7-4-8-17-34)44(60)52-33(3)49(65)57-25-13-22-41(57)47(63)55-39/h4-12,16-21,32-33,37-43H,13-15,22-31H2,1-3H3,(H,52,60)(H,53,61)(H,54,62)(H,55,63)(H,56,64)
- Isomeric Smiles
- CC1C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)N1)CC5=CC=CC=C5)CC6=CC=CC=C6)CC7=CC=CC=C7)CC(C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.1911
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Psammosilenin A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Psammosilenin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Psammosilenin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Psammosilenin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Psammosilenin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
psammosilenin a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041002
Npass
NPC175359
Tcmid
18000
Sym Map
SMIT26297
Pub Chem
5320752
Tcmbank
TCMBANKIN050512
Etcm Ingredient
Psammosilenin A
Itcmdb Generated
ITX-INGREDIENT-AD49472D378AITX-INGREDIENT-C442678145AC
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C51H64N8O8/c1-32(2)28-39-50(66)58-26-15-24-43(58)48(64)56-40(31-36-20-11-6-12-21-36)51(67)59-27-14-23-42(59)46(62)54-38(30-35-18-9-5-10-19-35)45(61)53-37(29-34-16-7-4-8-17-34)44(60)52-33(3)49(65)57-25-13-22-41(57)47(63)55-39/h4-12,16-21,32-33,37-43H,13-15,22-31H2,1-3H3,(H,52,60)(H,53,61)(H,54,62)(H,55,63)(H,56,64)
Mol Wt
917.1209999999999
Smiles
CC1C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)N1)CC5=CC=CC=C5)CC6=CC=CC=C6)CC7=CC=CC=C7)CC(C)C
Mol Log P
2.191100000000002
Version
v2
In Ch Ikey
NTDOASLXLMRACR-UHFFFAOYSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/18014.mol2
Reference
898
Num Hdonors
5
Drug Likeness
0.226
Num Hacceptors
8
Isomeric Smiles
CC1C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)N1)CC5=CC=CC=C5)CC6=CC=CC=C6)CC7=CC=CC=C7)CC(C)C
Canonical Smiles
CC1C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)N1)CC5=CC=CC=C5)CC6=CC=CC=C6)CC7=CC=CC=C7)CC(C)C
Molecular Weight
914.470
Molecular Formula
C51H62N8O8
Molecular Formula
C51H64N8O8
Molecular Formula
C51H64N8O8
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.928
Quantitative Estimate Of Drug Likeness（Qed）
0.289