Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27696
- Core Entity Id
- 33968
- Source Entity Count
- 1
- Preferred Name
- N-lignoceryl sphingosyl glucose
- Name En
- Pubchem Id
- 101281325
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCCCCCCCCCCCC)O
- Molecular Formula
- C48H93NO8
- Molecular Weight
- 812.2710
- Inchikey
- POQRWMRXUOPCLD-PFQKANHVSA-N
- Inchi
- InChI=1S/C48H93NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,41-43,45-48,50-51,53-55H,3-34,36,38-40H2,1-2H3,(H,49,52)/b37-35+/t41-,42+,43-,45+,46+,47-,48-/m1/s1
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@H](/C=C/CCCCCCCCCCCCC)O
- Cas Id
- Ob Score
- Mol Logp
- 10.5080
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 41
- Drug Likeness
- 0.0260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-Lignoceryl sphingosyl glucose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-lignoceryl sphingosyl glucose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-lignoceryl sphingosyl glucose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
n-lignoceryl sphingosyl glucose
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037054
Tcmid
12796
Pub Chem
101281325
Tcmbank
TCMBANKIN023737
Etcm Ingredient
N-Lignoceryl sphingosyl glucose
Itcmdb Generated
ITX-INGREDIENT-EFBE11F4FD4E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C48H93NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,41-43,45-48,50-51,53-55H,3-34,36,38-40H2,1-2H3,(H,49,52)/b37-35+/t41-,42+,43-,45+,46+,47-,48-/m1/s1
Mol Wt
812.2709999999997
Smiles
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCCCCCCCCCCCC)O
Mol Log P
10.508
In Ch Ikey
POQRWMRXUOPCLD-PFQKANHVSA-N
Num Hdonors
6
Drug Likeness
0.026
Num Hacceptors
8
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@H](/C=C/CCCCCCCCCCCCC)O
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCCCCCCCCCCCC)O
Molecular Weight
811.690
Molecular Formula
C48H93NO8
Molecular Formula
C48H93NO8
Molecular Formula
C48H93NO8
Num Rotatable Bonds
41
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.026