Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25680
- Core Entity Id
- 31738
- Source Entity Count
- 1
- Preferred Name
- Marsdekoiside e
- Name En
- Pubchem Id
- 5319290
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C(C4)CCC6(C5CC(C7(C6(CCC7(C(C)OC(=O)C=CC8=CC=CC=C8)O)O)C)O)O)C)C)C)O)OC)O
- Molecular Formula
- C51H78O17
- Molecular Weight
- 963.1680
- Inchikey
- FOXJZWJYWSFMTJ-ONFPLZCWSA-N
- Inchi
- InChI=1S/C51H78O17/c1-27-41(54)45(61-9)42(55)46(64-27)68-44-29(3)63-40(25-35(44)60-8)67-43-28(2)62-39(24-34(43)59-7)66-33-18-19-47(5)32(23-33)17-20-50(57)36(47)26-37(52)48(6)49(56,21-22-51(48,50)58)30(4)65-38(53)16-15-31-13-11-10-12-14-31/h10-16,27-30,32-37,39-46,52,54-58H,17-26H2,1-9H3/b16-15+/t27-,28-,29-,30?,32?,33?,34+,35-,36?,37?,39+,40+,41-,42-,43-,44-,45-,46+,47?,48?,49?,50?,51?/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)OC4CCC5(C(C4)CCC6(C5CC(C7(C6(CCC7(C(C)OC(=O)/C=C/C8=CC=CC=C8)O)O)C)O)O)C)C)C)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 3.5429
- Num H Donors
- 6
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Marsdekoiside e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Marsdekoiside e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
marsdekoiside e
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034514
Tcmid
13569
Pub Chem
5319290
Tcmbank
TCMBANKIN049037
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C51H78O17/c1-27-41(54)45(61-9)42(55)46(64-27)68-44-29(3)63-40(25-35(44)60-8)67-43-28(2)62-39(24-34(43)59-7)66-33-18-19-47(5)32(23-33)17-20-50(57)36(47)26-37(52)48(6)49(56,21-22-51(48,50)58)30(4)65-38(53)16-15-31-13-11-10-12-14-31/h10-16,27-30,32-37,39-46,52,54-58H,17-26H2,1-9H3/b16-15+/t27-,28-,29-,30?,32?,33?,34+,35-,36?,37?,39+,40+,41-,42-,43-,44-,45-,46+,47?,48?,49?,50?,51?/m1/s1
Mol Wt
963.1680000000003
Smiles
CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C(C4)CCC6(C5CC(C7(C6(CCC7(C(C)OC(=O)C=CC8=CC=CC=C8)O)O)C)O)O)C)C)C)O)OC)O
Mol Log P
3.542900000000008
In Ch Ikey
FOXJZWJYWSFMTJ-ONFPLZCWSA-N
Mol2 Path
/TCM_database/2007_3d_all/13576.mol2
Reference
449
Num Hdonors
6
Drug Likeness
0.094
Num Hacceptors
17
Isomeric Smiles
C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)OC4CCC5(C(C4)CCC6(C5CC(C7(C6(CCC7(C(C)OC(=O)/C=C/C8=CC=CC=C8)O)O)C)O)O)C)C)C)O)OC)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C(C4)CCC6(C5CC(C7(C6(CCC7(C(C)OC(=O)C=CC8=CC=CC=C8)O)O)C)O)O)C)C)C)O)OC)O
Molecular Formula
C51H78O17
Molecular Formula
C51H78O17
Num Rotatable Bonds
13