Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 945
- Core Entity Id
- 4244
- Source Entity Count
- 1
- Preferred Name
- (24s)-pseudoginsenosidert4
- Name En
- Pubchem Id
- 21633074
- 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)O)C)O)C
- Molecular Formula
- C36H62O10
- Molecular Weight
- 654.8820
- Inchikey
- PSOUXXNNRFNUAY-ICKHAABJSA-N
- Inchi
- InChI=1S/C36H62O10/c1-31(2)23(39)10-12-33(5)22-15-19(38)25-18(36(8)14-11-24(46-36)32(3,4)43)9-13-34(25,6)35(22,7)16-20(29(31)33)44-30-28(42)27(41)26(40)21(17-37)45-30/h18-30,37-43H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23-,24-,25-,26+,27-,28+,29-,30+,33+,34+,35+,36-/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)O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.5068
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(24S)-Pseudoginsenoside RT4
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(24s)-pseudoginsenosidert4
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(24s)-pseudoginsenosidert4
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(24s)-pseudoginsenosidert4
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(24S)-Pseudo-Ginsenoside Rt4
Role
alias
Source
itcmdb_public
Preferred
No
Name
(24S)-Pseudo-Ginsenoside Rt4
Role
alias
Source
HERB_v2
Preferred
No
Name
(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)-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(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)-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL447942
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL447942
Role
alias
Source
itcmdb_public
Preferred
No
Name
pseudo-ginsenoside RT
Role
alias
Source
HERB_v2
Preferred
No
Name
pseudo-ginsenoside RT
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(24S)-Pseudoginsenoside RT4(24S)-Pseudo-Ginsenoside Rt4(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)-6-(hydroxymethyl)oxane-3,4,5-triolCHEMBL447942pseudo-ginsenoside RT
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004544
Npass
NPC82955
Tcmid
18012
Pub Chem
21633074
Tcmbank
TCMBANKIN000366
Etcm Ingredient
(24S)-Pseudoginsenoside RT4
Itcmdb Generated
ITX-INGREDIENT-CB18E363552B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H62O10/c1-31(2)23(39)10-12-33(5)22-15-19(38)25-18(36(8)14-11-24(46-36)32(3,4)43)9-13-34(25,6)35(22,7)16-20(29(31)33)44-30-28(42)27(41)26(40)21(17-37)45-30/h18-30,37-43H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23-,24-,25-,26+,27-,28+,29-,30+,33+,34+,35+,36-/m0/s1
Mol Wt
654.8820000000005
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)O)C)O)C
Mol Log P
2.506800000000003
In Ch Ikey
PSOUXXNNRFNUAY-ICKHAABJSA-N
Num Hdonors
7
Drug Likeness
0.219
Num Hacceptors
10
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)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)O)C)O)C
Herb Alias Names
pseudo-ginsenoside RT(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)-6-(hydroxymethyl)oxane-3,4,5-triol(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]-6-(hydroxymethyl)oxane-3,4,5-triolCHEMBL447942(24S)-Pseudo-Ginsenoside Rt4
Molecular Weight
654.430
Molecular Weight
654.9 g/mol
Molecular Formula
C36H62O10
Molecular Formula
C36H62O10
Molecular Formula
C36H62O10
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.271
Quantitative Estimate Of Drug Likeness（Qed）
0.219