Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25494
- Core Entity Id
- 31531
- Source Entity Count
- 1
- Preferred Name
- Majonoside r2
- Name En
- Pubchem Id
- 73157192
- 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(CO7)O)O)O)C)O)C
- Molecular Formula
- C41H70O14
- Molecular Weight
- 786.9970
- Inchikey
- UGMDQWNVJMIQKD-ANASGOQFSA-N
- Inchi
- InChI=1S/C41H70O14/c1-36(2)25(45)10-12-38(5)24-15-20(43)27-19(41(8)14-11-26(55-41)37(3,4)50)9-13-39(27,6)40(24,7)16-22(33(36)38)52-35-32(30(48)29(47)23(17-42)53-35)54-34-31(49)28(46)21(44)18-51-34/h19-35,42-50H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,24+,25-,26-,27-,28-,29+,30-,31+,32+,33-,34-,35+,38+,39+,40+,41-/m0/s1
- Isomeric Smiles
- C[C@]1(CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.9701
- Num H Donors
- 9
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Majonoside r2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Majonoside r2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
majonoside r2
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-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]oxyoxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-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]oxyoxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
81534-63-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
81534-63-6
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040752916
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040752916
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:192838
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:192838
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL501610
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL501610
Role
alias
Source
itcmdb_public
Preferred
No
Name
Majonoside R 2
Role
alias
Source
itcmdb_public
Preferred
No
Name
majonoside-R2
Role
alias
Source
HERB_v2
Preferred
No
Name
majonosider2
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-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]oxyoxane-3,4,5-triol81534-63-6AKOS040752916CHEBI:192838CHEMBL501610Majonoside R 2majonoside-R2majonosider2
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034287
Tcmid
1339827629
Pub Chem
731571929962384
Tcmbank
TCMBANKIN004516
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C41H70O14/c1-36(2)25(45)10-12-38(5)24-15-20(43)27-19(41(8)14-11-26(55-41)37(3,4)50)9-13-39(27,6)40(24,7)16-22(33(36)38)52-35-32(30(48)29(47)23(17-42)53-35)54-34-31(49)28(46)21(44)18-51-34/h19-35,42-50H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,24+,25-,26-,27-,28-,29+,30-,31+,32+,33-,34-,35+,38+,39+,40+,41-/m0/s1
Mol Wt
786.9970000000006
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(CO7)O)O)O)C)O)C
Mol Log P
0.9701000000000035
In Ch Ikey
UGMDQWNVJMIQKD-ANASGOQFSA-N
Num Hdonors
9
Drug Likeness
0.164
Num Hacceptors
14
Isomeric Smiles
C[C@]1(CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)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(CO7)O)O)O)C)O)C
Herb Alias Names
81534-63-6(2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-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]oxyoxane-3,4,5-triolmajonoside-R2Majonoside R 2(2S,3R,4S,5R)-2-((2R,3R,4S,5S,6R)-2-(((3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-((2S,5S)-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)oxyoxane-3,4,5-triolCHEMBL501610CHEBI:192838AKOS040752916
Molecular Weight
787 g/mol
Molecular Formula
C41H70O14
Molecular Formula
C41H70O14
Num Rotatable Bonds
7