ITCMDBv1
IngredientID 32326

Saikosaponin bk1

C48H78O17

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32326
Core Entity Id
39122
Source Entity Count
1
Preferred Name
Saikosaponin bk1
Name En
Pubchem Id
441945
Smiles Canonical
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3(C)C)CCC5(C4C=CC6=C7CC(CCC7(C(CC65C)O)CO)(C)C)C)C)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
Molecular Formula
C48H78O17
Molecular Weight
927.1350
Inchikey
PYJMYPPFWASOJX-YSNVVKQWSA-N
Inchi
InChI=1S/C48H78O17/c1-22-31(52)33(54)37(58)41(61-22)65-39-26(20-60-40-36(57)34(55)32(53)25(19-49)62-40)63-42(38(59)35(39)56)64-30-12-13-45(6)27(44(30,4)5)11-14-46(7)28(45)10-9-23-24-17-43(2,3)15-16-48(24,21-50)29(51)18-47(23,46)8/h9-10,22,25-42,49-59H,11-21H2,1-8H3/t22-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41-,42-,45-,46+,47+,48+/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4C=CC6=C7CC(CC[C@@]7([C@@H](C[C@]65C)O)CO)(C)C)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
0.5324
Num H Donors
11
Num H Acceptors
17
Num Rotatable Bonds
9
Drug Likeness
0.1410
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Saikosaponin BK1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Saikosaponin bk1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Saikosaponin bk1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
saikosaponin bk1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,4R,5R,6S)-2-((2R,3S,4R,5R,6R)-6-(((3S,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl)oxy)-4,5-dihydroxy-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-3-yl)oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
110352-77-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
110352-77-7
Role
alias
Source
HERB_v2
Preferred
No
Name
C08976
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08976
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8997
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8997
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID90282777
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID90282777
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40331683
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40331683
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108209
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108209
Role
alias
Source
HERB_v2
Preferred
No
Name
Saikosaponin H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Saikosaponin h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
saikosaponin h
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
91990-63-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037515250
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7157
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL8148030
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S,3R,4R,5R,6S)-2-((2R,3S,4R,5R,6R)-6-(((3S,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl)oxy)-4,5-dihydroxy-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-3-yl)oxy-6-methyloxane-3,4,5-triol(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol110352-77-7C08976CHEBI:8997DTXCID90282777DTXSID40331683Q27108209Saikosaponin H(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol91990-63-5AKOS037515250FS-7157SCHEMBL8148030

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN042798HBIN042807
Npass
NPC205432
Tcmid
19131
Tcm Id
1207912080
Pub Chem
44194521636280
Tcmbank
TCMBANKIN044191TCMBANKIN022688
Etcm Ingredient
Saikosaponin BK1Saikosaponin H
Itcmdb Generated
ITX-INGREDIENT-307B0D2A2E7AITX-INGREDIENT-5EBB20471C53

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C48H78O17/c1-22-31(52)33(54)37(58)41(61-22)65-39-26(20-60-40-36(57)34(55)32(53)25(19-49)62-40)63-42(38(59)35(39)56)64-30-12-13-45(6)27(44(30,4)5)11-14-46(7)28(45)10-9-23-24-17-43(2,3)15-16-48(24,21-50)29(51)18-47(23,46)8/h9-10,22,25-42,49-59H,11-21H2,1-8H3/t22-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41-,42-,45-,46+,47+,48+/m0/s1
Mol Wt
927.1350000000007
Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3(C)C)CCC5(C4C=CC6=C7CC(CCC7(C(CC65C)O)CO)(C)C)C)C)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
Mol Log P
0.5324000000000049
In Ch Ikey
PYJMYPPFWASOJX-YSNVVKQWSA-N
Mol2 Path
/TCM_database/2007_3d_all/19146.mol2
Reference
658
Num Hdonors
11
Drug Likeness
0.141
Num Hacceptors
17
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4C=CC6=C7CC(CC[C@@]7([C@@H](C[C@]65C)O)CO)(C)C)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3(C)C)CCC5(C4C=CC6=C7CC(CCC7(C(CC65C)O)CO)(C)C)C)C)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
Herb Alias Names
110352-77-7(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triolDTXSID40331683C08976(2S,3R,4R,5R,6S)-2-((2R,3S,4R,5R,6R)-6-(((3S,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl)oxy)-4,5-dihydroxy-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-3-yl)oxy-6-methyloxane-3,4,5-triolCHEBI:8997DTXCID90282777Q27108209
Molecular Weight
926.520
Molecular Weight
927.1 g/mol
Molecular Formula
C48H78O17
Molecular Formula
C48H78O17
Molecular Formula
C48H78O17
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.933
Quantitative Estimate Of Drug Likeness（Qed）
0.141