Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25493
- Core Entity Id
- 31530
- Source Entity Count
- 1
- Preferred Name
- Majonoside r1
- Name En
- Pubchem Id
- 21637587
- Smiles Canonical
- CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)O)C
- Molecular Formula
- C42H72O15
- Molecular Weight
- 817.0230
- Inchikey
- TVWNWTCNFUZDDJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C42H72O15/c1-37(2)25(46)10-12-39(5)24-15-20(45)27-19(42(8)14-11-26(57-42)38(3,4)52)9-13-40(27,6)41(24,7)16-21(34(37)39)53-36-33(31(50)29(48)23(18-44)55-36)56-35-32(51)30(49)28(47)22(17-43)54-35/h19-36,43-52H,9-18H2,1-8H3
- Isomeric Smiles
- CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.3310
- Num H Donors
- 10
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Majonoside R1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Majonoside R1
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Majonoside r1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Majonoside r1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
majonoside r1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[3,12-dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
AC1O3DM4
Role
alias
Source
TCMBank
Preferred
No
Name
majonosider1
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[3,12-dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triolAC1O3DM4majonosider1
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034286
Tcmid
1339731478
Sym Map
SMIT19319
Pub Chem
2163758773818237
Tcmbank
TCMBANKIN030377
Etcm Ingredient
Majonoside R1
Itcmdb Generated
ITX-INGREDIENT-F126135DD57C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C42H72O15/c1-37(2)25(46)10-12-39(5)24-15-20(45)27-19(42(8)14-11-26(57-42)38(3,4)52)9-13-40(27,6)41(24,7)16-21(34(37)39)53-36-33(31(50)29(48)23(18-44)55-36)56-35-32(51)30(49)28(47)22(17-43)54-35/h19-36,43-52H,9-18H2,1-8H3
Mol Wt
817.0230000000006
Smiles
CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)O)C
Mol Log P
0.3310000000000051
Version
v1,v2
In Ch Ikey
TVWNWTCNFUZDDJ-UHFFFAOYSA-N
Suppress
0
Num Hdonors
10
Drug Likeness
0.148
Num Hacceptors
15
Isomeric Smiles
CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)O)C
Canonical Smiles
CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)O)C
Molecular Weight
816.490
Molecular Weight
817 g/mol
Molecular Formula
C42H72O15
Molecular Formula
C42H72O15
Molecular Formula
C42H72O15
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.168
Quantitative Estimate Of Drug Likeness（Qed）
0.148