ITCMDBv1
IngredientID 2790

Kaikasaponiniii

C48H78O17

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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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Herb: 11Ingredient: 1Target: 3Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2790
Core Entity Id
6289
Source Entity Count
1
Preferred Name
Kaikasaponiniii
Name En
Pubchem Id
154730638
Smiles Canonical
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
Molecular Formula
C48H78O17
Molecular Weight
927.1350
Inchikey
ISTWCKNDZOSMPU-UHFFFAOYSA-N
Inchi
InChI=1S/C48H78O17/c1-21-29(51)31(53)35(57)40(60-21)64-37-32(54)30(52)24(20-49)61-41(37)65-38-34(56)33(55)36(39(58)59)63-42(38)62-28-13-14-46(7)25(44(28,4)5)12-15-48(9)26(46)11-10-22-23-18-43(2,3)19-27(50)45(23,6)16-17-47(22,48)8/h10,21,23-38,40-42,49-57H,11-20H2,1-9H3,(H,58,59)
Isomeric Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
Cas Id
115330-90-0
Ob Score
11.3530
Mol Logp
1.7322
Num H Donors
10
Num H Acceptors
16
Num Rotatable Bonds
8
Drug Likeness
0.1230
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(2S,3S,4S,5R,6R)-6-[[(3S,4Ar,6Ar,6Bs,8Ar,9R,12As,14Ar,14Br)-9-Hydroxy-4,4,6A,6B,8A,11,11,14B-Octamethyl-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Yl]Oxy]-5-[[(2S,3R,4S,5R,6R)-4,5-Dihydroxy-6-(Hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-Trihy
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S,3S,4S,5R,6R)-6-[[(3S,4Ar,6Ar,6Bs,8Ar,9R,12As,14Ar,14Br)-9-Hydroxy-4,4,6A,6B,8A,11,11,14B-Octamethyl-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Yl]Oxy]-5-[[(2S,3R,4S,5R,6R)-4,5-Dihydroxy-6-(Hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-Trihy
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihy
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s,3s,4s,5r,6r)-6-[[(3s,4ar,6ar,6bs,8ar,9r,12as,14ar,14br)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[[(2s,3r,4s,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2s,3r,4r,5r,6s)-3,4,5-trihy
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s,3s,4s,5r,6r)-6-[[(3s,4ar,6ar,6bs,8ar,9r,12as,14ar,14br)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[[(2s,3r,4s,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2s,3r,4r,5r,6s)-3,4,5-trihy
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kaikasaponin Iii_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kaikasaponin iii_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kaikasaponin iii_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kaikasaponiniii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kaikasaponiniii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kaikasaponiniii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
kaikasaponin III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
kaikasaponin III_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
kaikasaponinIII
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3S,4S,5R,6R)-6-[[(3S,4Ar,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S,4S,5R,6R)-6-[[(3S,4Ar,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydr
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-m
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R,6S)-6-(((3S,4ar,6ar,6BS,8ar,9R,12as,14ar,14BR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-5-(((2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)oxy)-3,4-dihydroxyoxane-2-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S,4S,5R,6S)-6-(((3S,4ar,6ar,6BS,8ar,9R,12as,14ar,14BR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-5-(((2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)oxy)-3,4-dihydroxyoxane-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
115330-90-0
Role
alias
Source
HERB_v2
Preferred
No
Name
115330-90-0
Role
alias
Source
TCMBank
Preferred
No
Name
115330-90-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
22-hydroxyolean-12-en-3-yl 6-deoxyhexopyranosyl-(1-
Role
alias
Source
TCMBank
Preferred
No
Name
5-(4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-3,4-dihydroxy-6-((9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)oxane-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]oxane-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]oxane-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L4MPD
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q5V6O
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040745930
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040745930
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaikasaponin III
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaikasaponin III
Role
alias
Source
TCMBank
Preferred
No
Name
Kaikasaponin III
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14708535
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL14708535
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14708535
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2994735
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2994735
Role
alias
Source
HERB_v2
Preferred
No
Name
kaikasaponinIII_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
kaikasaponinIII_qt
Role
alias
Source
TCMBank
Preferred
No
Name
kaikasaponinIII_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaikasaponin II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kaikasaponin ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
kaikasaponin ii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
DTXSID30921673
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S,3S,4S,5R,6R)-6-[[(3S,4Ar,6Ar,6Bs,8Ar,9R,12As,14Ar,14Br)-9-Hydroxy-4,4,6A,6B,8A,11,11,14B-Octamethyl-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Yl]Oxy]-5-[[(2S,3R,4S,5R,6R)-4,5-Dihydroxy-6-(Hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-TrihyKaikasaponin Iii_Qtkaikasaponin III(2S,3S,4S,5R,6R)-6-[[(3S,4Ar,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydr(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-m(2S,3S,4S,5R,6S)-6-(((3S,4ar,6ar,6BS,8ar,9R,12as,14ar,14BR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-5-(((2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)oxy)-3,4-dihydroxyoxane-2-carboxylate115330-90-022-hydroxyolean-12-en-3-yl 6-deoxyhexopyranosyl-(1-5-(4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-3,4-dihydroxy-6-((9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)oxane-2-carboxylic acid5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]oxane-2-carboxylic acidAC1L4MPDAC1Q5V6OAKOS040745930SCHEMBL14708535SCHEMBL2994735kaikasaponinIII_qtKaikasaponin IIDTXSID30921673

Cross References

Trusted external identifiers retained for this final record.

Cas
115330-90-0117210-05-6
Herb
HBIN006717HBIN031989HBIN031991HBIN031988
Npass
NPC177109NPC18729NPC13444
Tcmid
1210912108
Tcmsp
MOL003653MOL003654MOL005936MOL011790MOL013325
Sym Map
SMIT05692SMIT05693SMIT07624SMIT12642SMIT16155
Tcm Id
16806202402024120242202432024420245230673231230663232
Pub Chem
15473063818838421629874101538997
Tcmbank
TCMBANKIN016197TCMBANKIN029134TCMBANKIN034868TCMBANKIN043166
Etcm Ingredient
kaikasaponin IIIKaikasaponin II
Itcmdb Generated
ITX-INGREDIENT-CE17414CA0E7ITX-INGREDIENT-4DE9EAFEFDC4

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C48H78O17/c1-21-29(51)31(53)35(57)40(60-21)64-37-32(54)30(52)24(20-49)61-41(37)65-38-34(56)33(55)36(39(58)59)63-42(38)62-28-13-14-46(7)25(44(28,4)5)12-15-48(9)26(46)11-10-22-23-18-43(2,3)19-27(50)45(23,6)16-17-47(22,48)8/h10,21,23-38,40-42,49-57H,11-20H2,1-9H3,(H,58,59)InChI=1S/C48H78O17/c1-21-29(51)31(53)35(57)40(60-21)64-37-32(54)30(52)24(20-49)61-41(37)65-38-34(56)33(55)36(39(58)59)63-42(38)62-28-13-14-46(7)25(44(28,4)5)12-15-48(9)26(46)11-10-22-23-18-43(2,3)19-27(50)45(23,6)16-17-47(22,48)8/h10,21,23-38,40-42,49-57H,11-20H2,1-9H3,(H,58,59)/t21-,23-,24+,25-,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,45+,46-,47+,48+/m0/s1
Mol Wt
927.1350000000004
Cas Id
115330-90-0
Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
Mol Log P
1.732200000000005
Version
v1v1,v2
In Ch Ikey
ISTWCKNDZOSMPU-UHFFFAOYSA-NISTWCKNDZOSMPU-UUOPLRLOSA-N
Ob Score
11.35311.3532447411.35324516.3628895916.3628916.3632.2722.2723906832.272391
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/12112.mol2
Reference
660
Num Hdonors
10
Drug Likeness
0.123
Num Hacceptors
16
Isomeric Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)OC[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
Molecule Weight
442.8927.26
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
Herb Alias Names
SCHEMBL2994735(2S,3S,4S,5R,6R)-6-[[(3S,4Ar,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Molecular Weight
926.520
Molecular Weight
927.12
Molecule Formula
C48H78O17
Molecular Formula
C48H78O17
Molecular Formula
C48H78O17
Molecular Formula
C48H78O17
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.877
Quantitative Estimate Of Drug Likeness（Qed）
0.123