ITCMDBv1
IngredientID 30782

Protopanaxtriol

C30H52O4

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Experiment: 1Herb: 12Ingredient: 1Meta-analysis: 2Reference: 1Target: 12Links: 28
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30782
Core Entity Id
37396
Source Entity Count
1
Preferred Name
Protopanaxtriol
Name En
Pubchem Id
11115444
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])([C@@]([H])([C@@](C([H])([H])[H])(O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])O[C@]2([H])C([H]) ([H])O[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])[C@]5([H])O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O [H])[C@]([H])(O[H])[C@@]6([H])C([H])([H])O[H])O6)[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]
Molecular Formula
C30H52O4
Molecular Weight
1261.3650
Inchikey
SHCBCKBYTHZQGZ-CJPZEJHVSA-N
Inchi
InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24+,25-,27+,28+,29+,30-/m0/s1
Isomeric Smiles
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)C
Cas Id
1453-93-6
Ob Score
10.1960
Mol Logp
-7.1600
Num H Donors
10
Num H Acceptors
14
Num Rotatable Bonds
10
Drug Likeness
0.0530
Polar Surface Area
239.0000
Molecular Volume
564.0000
Alogp
1.0000

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2-Hydroxy-6-Methylhept-5-En-2-Yl]-4,4,8,10,14-Pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-3,6,12-Triol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-Hydroxy-6-Methylhept-5-En-2-Yl]-4,4,8,10,14-Pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-3,6,12-Triol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ginsenoside- Rg1_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Proto-Iso-Erubioside B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2-Hydroxy-6-Methylhept-5-En-2-Yl]-4,4,8,10,14-Pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-3,6,12-Triol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-Hydroxy-6-Methylhept-5-En-2-Yl]-4,4,8,10,14-Pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-3,6,12-Triol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3s,5r,6s,8r,9r,10r,12r,13r,14r,17s)-17-[(2r)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,6,12-triol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3s,5r,6s,8r,9r,10r,12r,13r,14r,17s)-17-[(2r)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,6,12-triol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3s,5r,6s,8r,9r,10r,12r,13r,14r,17s)-17-[(2s)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,6,12-triol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3s,5r,6s,8r,9r,10r,12r,13r,14r,17s)-17-[(2s)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,6,12-triol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ginsenoside Rg1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ginsenoside rg1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ginsenoside rg1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ginsenoside- Rg1
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ginsenoside- Rg1_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ginsenoside-Rg1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ginsenoside-rg1_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ginsenoside-rg1_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Proto-Iso-Erubioside B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Proto-iso-erubioside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Proto-iso-erubioside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Proto-iso-erubioside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Proto-iso-erubioside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Protopanaxatriol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Protopanaxatriol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Protopanaxatriol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Protopanaxatriol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Protopanaxtriol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Protopanaxtriol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Protopanaxtriol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Protopanaxtriol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
ginsenoside- Rg1_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
protopanaxtriol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
三七
Role
TCM_name
Source
TCMBank
Preferred
No
Name
人参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
人参花蕾
Role
TCM_name
Source
TCMBank
Preferred
No
Name
大蒜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
珠子蔘;竹节蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
西洋参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA SUAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
REN SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
REN SHEN HUA LEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SAN QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XI YANG SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
珠子蔘 Panax japonicus
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
American Ginseng
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Garlic
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Ginseng
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Ginseng Buds
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Panax bipinnatifidum Seem.;Panax japonicus C. A. Mey.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sanchi
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(20S)-3beta,12beta-Dihydroxy-4,4,8beta,14alpha-tetramethyl-6alpha,20-bis(beta-D-glucopyranosyloxy)-18-norcholestane-24-ene
Role
alias
Source
TCMBank
Preferred
No
Name
(20S)-Protopanaxatriol
Role
alias
Source
HERB_v2
Preferred
No
Name
(20S)-Protopanaxatriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(20S)-ginsenoside Rg1
Role
alias
Source
itcmdb_public
Preferred
No
Name
(20S)-ginsenoside Rg1
Role
alias
Source
HERB_v2
Preferred
No
Name
(20r)-protopanaxatriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(1S)-1,5-dimethyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hex-4-enyl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(1S)-1,5-dimethyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hex-4-enyl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclop
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(1S)-1,5-dimethyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]hex-4-enyl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-((2R)-2-HYDROXY-6-METHYLHEPT-5-EN-2-YL)-4,4,8,10,14-PENTAMETHYL-2,3,5,6,7,9,11,12,13,15,16,17-DODECAHYDRO-1H-CYCLOPENTA(A)PHENANTHRENE-3,6,12-TRIOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-((2R)-2-HYDROXY-6-METHYLHEPT-5-EN-2-YL)-4,4,8,10,14-PENTAMETHYL-2,3,5,6,7,9,11,12,13,15,16,17-DODECAHYDRO-1H-CYCLOPENTA(A)PHENANTHRENE-3,6,12-TRIOL
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxy-1,5-dimethyl-hex-4-enyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methyl-hept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta,6alpha,12beta)-3,12-Dihydroxydammar-24-ene-6,20-diyl bis-beta-D-Glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta,6alpha,12beta)-3,12-Dihydroxydammar-24-ene-6,20-diyl bis-beta-D-Glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
1453-93-6
Role
alias
Source
HERB_v2
Preferred
No
Name
1453-93-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
20(R)-APPT
Role
alias
Source
HERB_v2
Preferred
No
Name
20(R)-APPT
Role
alias
Source
itcmdb_public
Preferred
No
Name
20(R)-Protopanaxatriol
Role
alias
Source
HERB_v2
Preferred
No
Name
22427-39-0
Role
alias
Source
TCMBank
Preferred
No
Name
22427-39-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
22427-39-0
Role
alias
Source
HERB_v2
Preferred
No
Name
34080-08-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
34080-08-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS015895694
Role
alias
Source
TCMBank
Preferred
No
Name
C08946
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:75951
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:75951
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3634637
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3634637
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dammar-24-ene-3,6,12,20-tetrol, (3beta,6alpha,12beta,20R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dammar-24-ene-3,6,12,20-tetrol, (3beta,6alpha,12beta,20R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ginsenoside A2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ginsenoside A2
Role
alias
Source
HERB_v2
Preferred
No
Name
Ginsenoside RG1
Role
alias
Source
HERB_v2
Preferred
No
Name
Ginsenoside RG1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ginsenoside g1
Role
alias
Source
HERB_v2
Preferred
No
Name
Ginsenoside g1
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD01861517
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD01861517
Role
alias
Source
HERB_v2
Preferred
No
Name
Panaxoside A
Role
alias
Source
HERB_v2
Preferred
No
Name
Panaxoside A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Panaxoside Rg1
Role
alias
Source
HERB_v2
Preferred
No
Name
Panaxoside Rg1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Protopanaxatriol
Role
alias
Source
HERB_v2
Preferred
No
Name
Protopanaxatriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Protopanaxtriol
Role
alias
Source
HERB_v2
Preferred
No
Name
Protopanaxtriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
ST51051247
Role
alias
Source
TCMBank
Preferred
No
Name
Sanchinoside C1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sanchinoside C1
Role
alias
Source
HERB_v2
Preferred
No
Name
Sanchinoside Rg1
Role
alias
Source
HERB_v2
Preferred
No
Name
Sanchinoside Rg1
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZMK19P3WMP
Role
alias
Source
HERB_v2
Preferred
No
Name
ZMK19P3WMP
Role
alias
Source
itcmdb_public
Preferred
No
Name
dammar-24-ene-3beta,6alpha,12beta,20-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
dammar-24-ene-3beta,6alpha,12beta,20-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
ginsenosiderg1
Role
alias
Source
TCMBank
Preferred
No
Name
protopanaxatriol
Role
alias
Source
TCMBank
Preferred
No
Name
sanchinoside C1
Role
alias
Source
TCMBank
Preferred
No
Name
sanchinoside rg1
Role
alias
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2-Hydroxy-6-Methylhept-5-En-2-Yl]-4,4,8,10,14-Pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-3,6,12-Triol(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-Hydroxy-6-Methylhept-5-En-2-Yl]-4,4,8,10,14-Pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-3,6,12-TriolGinsenoside- Rg1_QtProto-Iso-Erubioside BGinsenoside Rg1Ginsenoside- Rg1Ginsenoside-Rg1Ginsenoside-rg1_qtProtopanaxatriol三七人参人参花蕾大蒜珠子蔘;竹节蔘西洋参DA SUANREN SHENREN SHEN HUA LEISAN QIXI YANG SHEN珠子蔘 Panax japonicusAmerican GinsengGarlicGinsengGinseng BudsPanax bipinnatifidum Seem.;Panax japonicus C. A. Mey.Sanchi(20S)-3beta,12beta-Dihydroxy-4,4,8beta,14alpha-tetramethyl-6alpha,20-bis(beta-D-glucopyranosyloxy)-18-norcholestane-24-ene(20S)-Protopanaxatriol(20S)-ginsenoside Rg1(20r)-protopanaxatriol(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(1S)-1,5-dimethyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hex-4-enyl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(1S)-1,5-dimethyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hex-4-enyl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclop(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(1S)-1,5-dimethyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]hex-4-enyl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-((2R)-2-HYDROXY-6-METHYLHEPT-5-EN-2-YL)-4,4,8,10,14-PENTAMETHYL-2,3,5,6,7,9,11,12,13,15,16,17-DODECAHYDRO-1H-CYCLOPENTA(A)PHENANTHRENE-3,6,12-TRIOL(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxy-1,5-dimethyl-hex-4-enyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methyl-hept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol(3beta,6alpha,12beta)-3,12-Dihydroxydammar-24-ene-6,20-diyl bis-beta-D-Glucopyranoside1453-93-620(R)-APPT20(R)-Protopanaxatriol22427-39-034080-08-5AKOS015895694C08946CHEBI:75951CHEMBL3634637Dammar-24-ene-3,6,12,20-tetrol, (3beta,6alpha,12beta,20R)-Ginsenoside A2Ginsenoside g1MFCD01861517Panaxoside APanaxoside Rg1ST51051247Sanchinoside C1Sanchinoside Rg1ZMK19P3WMPdammar-24-ene-3beta,6alpha,12beta,20-tetrolginsenosiderg113.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
1453-93-622427-39-0
Hit
C0700
Herb
HBIN009659HBIN009660HBIN027746HBIN027747HBIN027748HBIN040928HBIN040933HBIN040934HBIN042945HBIN042946
Npass
NPC102253NPC114874NPC188077NPC236237NPC80923
Tcmid
17964179682311725710318538429
Tcmsp
MOL005284MOL005340MOL005341MOL011401MOL011402
Sym Map
SMIT01670SMIT02544SMIT07067SMIT07115SMIT07116SMIT12311SMIT12312SMIT17344SMIT17345SMIT18944SMIT19450
Tcm Id
112031120411411114121879419124191252117621177211782117940224033
Pub Chem
11115444114687331346886631381142861617982239242444192344583955532074456932272918847619847853
Tcmbank
TCMBANKIN006661TCMBANKIN018324TCMBANKIN023051TCMBANKIN037608TCMBANKIN040211TCMBANKIN051625TCMBANKIN055966TCMBANKIN057021TCMBANKIN058854TCMBANKIN058858TCMBANKIN060351
Etcm Ingredient
(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triolGinsenoside Rg1Proto-iso-erubioside BProtopanaxtriolginsenoside- Rg1
Itcmdb Generated
ITX-INGREDIENT-22D2C8A26CC9ITX-INGREDIENT-5DEBD775C9BAITX-INGREDIENT-699E8A56D26EITX-INGREDIENT-8EB7D2AACCD2ITX-INGREDIENT-9C4388E45203ITX-INGREDIENT-9CE1575AAC55ITX-INGREDIENT-C2F5C1C50779ITX-INGREDIENT-CB270695EE6EITX-INGREDIENT-D236FBE4448C

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
1
In Ch I
InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24+,25-,27+,28+,29+,30-/m0/s1InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30+/m0/s1InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30-/m0/s1InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42-/m0/s1InChI=1S/C57H96O30/c1-20(19-77-50-43(72)39(68)35(64)29(14-58)79-50)5-10-57(76)21(2)34-28(87-57)13-25-23-12-27(63)26-11-22(6-8-55(26,3)24(23)7-9-56(25,34)4)78-51-46(75)42(71)47(33(18-62)83-51)84-54-49(86-53-45(74)41(70)37(66)31(16-60)81-53)48(38(67)32(17-61)82-54)85-52-44(73)40(69)36(65)30(15-59)80-52/h20-54,58-76H,5-19H2,1-4H3/t20-,21+,22+,23?,24?,25?,26-,27-,28?,29-,30-,31-,32-,33-,34?,35-,36-,37-,38-,39+,40+,41+,42-,43-,44-,45-,46-,47+,48+,49-,50-,51-,52+,53+,54+,55-,56+,57-/m1/s1
Mol Wt
1261.365000000001476.7420000000003801.0240000000007
Cas Id
1453-93-6
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])([C@@]([H])([C@@](C([H])([H])[H])(O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])O[C@]2([H])C([H]) ([H])O[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])[C@]5([H])O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O [H])[C@]([H])(O[H])[C@@]6([H])C([H])([H])O[H])O6)[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])([C@@]([H])([C@](O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]2([H])O[H])(C([H])( [H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])[C@]5([H])O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@ @]([H])(O[H])[C@]6([H])O[H])[C@]6([H])O[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)O)CCC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)CCC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)O)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O[C@@]1([H])(O[H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])([C@@]([H])([C@](C([H])([H])[H])(O[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H]) ([H])[H])C([H])([H])C2([H])[H])[C@@]23C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])[C@]4([H])O[H])[C@]4([H])C1(C([H])([H])[H])C([H])([H])[H]
37 Flag
37
C Count
42
Mol Log P
-7.1600000000000091.1198000000000025.471400000000009
N Count
0
O Count
14
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
SHCBCKBYTHZQGZ-CJPZEJHVSA-NSHCBCKBYTHZQGZ-CYERZZMISA-NSHCBCKBYTHZQGZ-DLHMIPLTSA-NWYWLHHWQKOHXHW-LTBSIBNCSA-NYURJSTAIMNSZAE-HHNZYBFYSA-N
Ob Score
10.19610.1964736210.19647420.12720.12704420.127044189.0288829.0288824749.028882474;10.04245744
Suppress
01
Tcm Name
三七人参 人参花蕾大蒜珠子蔘;竹节蔘西洋参
Tcm Name2
DA SUANREN SHENREN SHEN HUA LEISAN QIXI YANG SHEN珠子蔘 Panax japonicus
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/珠子蔘/珠子蔘 Panax japonicus/structure/3D/Ginsenoside Rg1.mol2/TCM_database/2003_3d_all/3371.mol2/TCM_database/2003_3d_all/7069.mol2/TCM_database/2007_3d_all/08430.mol2/TCM_database/2007_3d_all/17978.mol2/TCM_database/2007_3d_all/17982.mol2
Reference
3624, 87, 6584, 87, 658, 4139, 4610, 4702, 5501, 55086, 4466446
Num Hdonors
10194
Tcm Name En
American GinsengGarlicGinseng Ginseng BudsPanax bipinnatifidum Seem.;Panax japonicus C. A. Mey.Sanchi
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Num H Donors
10
Drug Likeness
0.0530.110.406
Num Hacceptors
14304
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Isomeric Smiles
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)CCC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CCC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)CCC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)CC[C@H]1C2C(CC3[C@@]2(CCC4C3C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)O)C)O[C@@]1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Molecule Weight
476.82801.017801.14
Num H Acceptors
14
Canonical Smiles
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)O)CCC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)CCC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)O)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
Herb Alias Names
Protopanaxatriol1453-93-620(R)-ProtopanaxatriolMFCD01861517CHEMBL3634637Dammar-24-ene-3,6,12,20-tetrol, (3beta,6alpha,12beta,20R)-(20r)-protopanaxatriol20(R)-APPT(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-((2R)-2-HYDROXY-6-METHYLHEPT-5-EN-2-YL)-4,4,8,10,14-PENTAMETHYL-2,3,5,6,7,9,11,12,13,15,16,17-DODECAHYDRO-1H-CYCLOPENTA(A)PHENANTHRENE-3,6,12-TRIOL
Molecular Weight
1260.600476.390800.490
Molecular Volume
564566
Molecular Weight
1261.4 g/mol476.7 g/mol476.73 g/mol801801.01801.01 g/mol
Molecule Formula
C42H72O14
Molecular Formula
C30H52O4C42H72O14C57H96O30
Molecular Formula
C30H52O4C42H72O14C57H96O30
Molecular Formula
C30H52O4C42H72O14C57H96O30
Num Rotatable Bonds
10194
Link Ingredient Id
1670.0
Num Rotatable Bonds
10
Molecular Polar Surface Area
239
Fda Maximum Daily Dose (Fdamdd)
0.0000.0240.0380.1840.573
Quantitative Estimate Of Drug Likeness（Qed）
0.0530.1100.406