Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25677
- Core Entity Id
- 31735
- Source Entity Count
- 1
- Preferred Name
- Marsdekoiside
- Name En
- Pubchem Id
- 6444241
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C(C4)CCC6(C5CC(C7(C6(CCC7(C(C)O)O)O)C)OC(=O)C=CC8=CC=CC=C8)O)C)C)C)O)OC)O
- Molecular Formula
- C51H78O17
- Molecular Weight
- 963.1680
- Inchikey
- PHHVCGYLKLDQTE-FOCLMDBBSA-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)65-33-18-19-47(5)32(23-33)17-20-50(57)36(47)26-37(66-38(53)16-15-31-13-11-10-12-14-31)48(6)49(56,30(4)52)21-22-51(48,50)58/h10-16,27-30,32-37,39-46,52,54-58H,17-26H2,1-9H3/b16-15+
- Isomeric Smiles
- CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C(C4)CCC6(C5CC(C7(C6(CCC7(C(C)O)O)O)C)OC(=O)/C=C/C8=CC=CC=C8)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
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Marsdekoiside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Marsdekoiside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3-(5-(5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl)oxy-8,14,17-trihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta(a)phenanthren-12-yl) (E)-3-phenylprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-O-Cinnamoyl-dihydrosarcostin-3-O-3-O-methyl-6-deoxy-beta-D-allopyranosyl(1-4)-O-beta-D-oleandropyranosyl(1-4)-O-beta-D-cymaropyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-O-Cinnamoyl-dihydrosarcostin-3-O-3-O-methyl-6-deoxy-beta-D-allopyranosyl(1-4)-O-beta-D-oleandropyranosyl(1-4)-O-beta-D-cymaropyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
139953-36-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
139953-36-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Marsdekoiside A
Role
alias
Source
HERB_v2
Preferred
No
Name
Marsdekoiside A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pregnane-8,12,14,17,20-pentol, 3-((O-6-deoxy-3-O-methyl-beta-D-allopyranosyl-(1-4)-O-2,6-dideoxy-3-O-methyl-beta-D-arabino-hexopyranosyl-(1-4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)-, 12-(3-phenyl-2-propenoate), (3beta,5alpha,12beta,14beta,17alpha,20S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pregnane-8,12,14,17,20-pentol, 3-((O-6-deoxy-3-O-methyl-beta-D-allopyranosyl-(1-4)-O-2,6-dideoxy-3-O-methyl-beta-D-arabino-hexopyranosyl-(1-4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)-, 12-(3-phenyl-2-propenoate), (3beta,5alpha,12beta,14beta,17alpha,20S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
[3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3-(5-(5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl)oxy-8,14,17-trihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta(a)phenanthren-12-yl) (E)-3-phenylprop-2-enoate12-O-Cinnamoyl-dihydrosarcostin-3-O-3-O-methyl-6-deoxy-beta-D-allopyranosyl(1-4)-O-beta-D-oleandropyranosyl(1-4)-O-beta-D-cymaropyranoside139953-36-9Marsdekoiside APregnane-8,12,14,17,20-pentol, 3-((O-6-deoxy-3-O-methyl-beta-D-allopyranosyl-(1-4)-O-2,6-dideoxy-3-O-methyl-beta-D-arabino-hexopyranosyl-(1-4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)-, 12-(3-phenyl-2-propenoate), (3beta,5alpha,12beta,14beta,17alpha,20S)-[3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034512
Npass
NPC128288
Tcmid
2554633461
Sym Map
SMIT25312
Pub Chem
6444241
Itcmdb Generated
ITX-INGREDIENT-4FD6A312CE96
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
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)65-33-18-19-47(5)32(23-33)17-20-50(57)36(47)26-37(66-38(53)16-15-31-13-11-10-12-14-31)48(6)49(56,30(4)52)21-22-51(48,50)58/h10-16,27-30,32-37,39-46,52,54-58H,17-26H2,1-9H3/b16-15+
Mol Wt
963.1680000000003
Mol Log P
3.542900000000008
Version
v2
In Ch Ikey
PHHVCGYLKLDQTE-FOCLMDBBSA-N
Suppress
0
Num Hdonors
6
Drug Likeness
0.094
Num Hacceptors
17
Isomeric Smiles
CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C(C4)CCC6(C5CC(C7(C6(CCC7(C(C)O)O)O)C)OC(=O)/C=C/C8=CC=CC=C8)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)O)O)O)C)OC(=O)C=CC8=CC=CC=C8)O)C)C)C)O)OC)O
Herb Alias Names
Marsdekoiside A139953-36-9[3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate12-O-Cinnamoyl-dihydrosarcostin-3-O-3-O-methyl-6-deoxy-beta-D-allopyranosyl(1-4)-O-beta-D-oleandropyranosyl(1-4)-O-beta-D-cymaropyranosidePregnane-8,12,14,17,20-pentol, 3-((O-6-deoxy-3-O-methyl-beta-D-allopyranosyl-(1-4)-O-2,6-dideoxy-3-O-methyl-beta-D-arabino-hexopyranosyl-(1-4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)-, 12-(3-phenyl-2-propenoate), (3beta,5alpha,12beta,14beta,17alpha,20S)-(3-(5-(5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl)oxy-8,14,17-trihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta(a)phenanthren-12-yl) (E)-3-phenylprop-2-enoate
Molecular Formula
C51H78O17
Num Rotatable Bonds
13