Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 11Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30838
- Core Entity Id
- 37459
- Source Entity Count
- 1
- Preferred Name
- Psammosilenin b
- Name En
- Pubchem Id
- 70698186
- Smiles Canonical
- CCC(C)C1C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CC4=CC=CC=C4)C(C)C)CC5=CC=CC=C5
- Molecular Formula
- C45H62N8O9
- Molecular Weight
- 859.0380
- Inchikey
- UYJODWDXFNUAQH-IKZMJAGBSA-N
- Inchi
- InChI=1S/C45H62N8O9/c1-6-27(4)37-45(62)52-21-13-19-33(52)41(58)46-25-35(55)47-31(23-29-15-9-7-10-16-29)39(56)49-36(26(2)3)44(61)53-22-14-20-34(53)42(59)48-32(24-30-17-11-8-12-18-30)40(57)51-38(28(5)54)43(60)50-37/h7-12,15-18,26-28,31-34,36-38,54H,6,13-14,19-25H2,1-5H3,(H,46,58)(H,47,55)(H,48,59)(H,49,56)(H,50,60)(H,51,57)/t27-,28+,31-,32-,33-,34-,36-,37-,38-/m0/s1
- Isomeric Smiles
- CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC4=CC=CC=C4)C(C)C)CC5=CC=CC=C5
- Cas Id
- Ob Score
- Mol Logp
- 0.0905
- Num H Donors
- 7
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Psammosilenin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Psammosilenin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Psammosilenin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Psammosilenin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
psammosilenin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEBI:70210
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:70210
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27138550
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27138550
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEBI:70210Q27138550
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041003
Npass
NPC317566
Tcmid
18001
Sym Map
SMIT26298
Pub Chem
70698186
Tcmbank
TCMBANKIN028710
Etcm Ingredient
Psammosilenin B
Itcmdb Generated
ITX-INGREDIENT-176DFD014F47ITX-INGREDIENT-944BB227F765
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C45H62N8O9/c1-6-27(4)37-45(62)52-21-13-19-33(52)41(58)46-25-35(55)47-31(23-29-15-9-7-10-16-29)39(56)49-36(26(2)3)44(61)53-22-14-20-34(53)42(59)48-32(24-30-17-11-8-12-18-30)40(57)51-38(28(5)54)43(60)50-37/h7-12,15-18,26-28,31-34,36-38,54H,6,13-14,19-25H2,1-5H3,(H,46,58)(H,47,55)(H,48,59)(H,49,56)(H,50,60)(H,51,57)/t27-,28+,31-,32-,33-,34-,36-,37-,38-/m0/s1
Mol Wt
859.038
Smiles
CCC(C)C1C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CC4=CC=CC=C4)C(C)C)CC5=CC=CC=C5
Mol Log P
0.09050000000000025
Version
v2
In Ch Ikey
UYJODWDXFNUAQH-IKZMJAGBSA-N
Suppress
0
Num Hdonors
7
Drug Likeness
0.19
Num Hacceptors
9
Isomeric Smiles
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC4=CC=CC=C4)C(C)C)CC5=CC=CC=C5
Canonical Smiles
CCC(C)C1C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CC4=CC=CC=C4)C(C)C)CC5=CC=CC=C5
Herb Alias Names
CHEBI:70210Q27138550
Molecular Weight
942.560
Molecular Weight
859 g/mol
Molecular Formula
C51H74N8O9
Molecular Formula
C45H62N8O9
Molecular Formula
C45H62N8O9
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.720
Quantitative Estimate Of Drug Likeness（Qed）
0.415