ITCMDBv1
IngredientID 32328

Saikosaponin-d

C42H68O13

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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: 3Herb: 12Ingredient: 1Reference: 9Target: 12Links: 36
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32328
Core Entity Id
39125
Source Entity Count
1
Preferred Name
Saikosaponin-d
Name En
Pubchem Id
107793
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])=C([H])[C@]2([C@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]3(C([H])([H])O2)[C@]([H])(O[H])C4([H])[H])[C@ @]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]6([H])[C@@](C([H])([H])O[H])(C([H])([H])[H])[C@@]1([H])O[C@]([H])(O[C@]7([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]([H])(O[C @]8([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]8([H])O[H])[C@@]7([H])O[H]
Molecular Formula
C42H68O13
Molecular Weight
780.9930
Inchikey
KYWSCMDFVARMPN-LCSVLAELSA-N
Inchi
InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22+,23-,24-,25-,26-,27+,28-,29+,30+,31+,32-,33?,34-,35+,37+,38+,39-,40+,41-,42+/m1/s1
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
Cas Id
20736-09-8
Ob Score
32.3939
Mol Logp
1.7769
Num H Donors
8
Num H Acceptors
13
Num Rotatable Bonds
6
Drug Likeness
0.1430
Polar Surface Area
208.0000
Molecular Volume
545.0000
Alogp
1.0000

Names

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

Name
Saikosaponind
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Saikosaponin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Saikosaponin D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Saikosaponin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Saikosaponin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Saikosaponin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Saikosaponin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Saikosaponin-d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
saikosaponin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
saikosaponin a
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
saikosaponin d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
大叶柴胡;小叶黑柴胡;紫胡;柴胡;锥叶柴胡;柴胡(北柴胡);线叶柴胡;黑柴胡;竹叶柴胡;红柴胡;小叶黑柴胡;银洲柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Bupleurum scorzonerifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
DA YE CHAI HU;XIAO YE HEI CHAI HU;ZI HU;Bupleurum spp.;CHAI HU;ZHUI YE CHAI HU;XIAN YE CHAI HU;HEI CHAI HU;ZHU YE CHAI HU;HONG CHAI HU;XIAO YE HEI CHAI HU;YIN ZHOU CHAI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bigleaf Thorowax;Smallleaf Black Thorowax;Sickle-leaved Hare's-ear;Chinese Thorowax;Acicular Thorowax;Linearleaf Thorowax;Black;Red Thorowax Thorowax;Bambooleaf Thorowax;Smallleaf B lack Thorowax;Yinchow Thorowax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Radix Bupleuri
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-((2R,3R,4S,5S,6R)-3,5-dihydroxy-2-(((1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracos-15-en-10-yl)oxy)-6-methyloxan-4-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3ss,4a,16a)-13,28-Epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-ss-D-glucopyranosyl-ss-D-galactopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3ss,4a,16a)-13,28-Epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-ss-D-glucopyranosyl-ss-D-galactopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
09O6CAG7JV
Role
alias
Source
HERB_v2
Preferred
No
Name
09O6CAG7JV
Role
alias
Source
itcmdb_public
Preferred
No
Name
20736-09-8
Role
alias
Source
TCMBank
Preferred
No
Name
20736-09-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
20736-09-8
Role
alias
Source
HERB_v2
Preferred
No
Name
20874-52-6
Role
alias
Source
HERB_v2
Preferred
No
Name
20874-52-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS-211406
Role
alias
Source
TCMBank
Preferred
No
Name
C08975
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:8996
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8996
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD09028095
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD09028095
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL929710
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL929710
Role
alias
Source
HERB_v2
Preferred
No
Name
Saikosaponin A
Role
alias
Source
TCMBank
Preferred
No
Name
Saikosaponin D (8CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
Saikosaponin D (8CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Saikosaponin D from Bupleurum falcatnum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Saikosaponin D from Bupleurum falcatnum
Role
alias
Source
HERB_v2
Preferred
No
Name
Saikosaponins
Role
alias
Source
itcmdb_public
Preferred
No
Name
Saikosaponins
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-09O6CAG7JV
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-09O6CAG7JV
Role
alias
Source
itcmdb_public
Preferred
No
Name
UR635J3F00
Role
alias
Source
itcmdb_public
Preferred
No
Name
UR635J3F00
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Galactopyranoside, (3beta,4alpha,16alpha)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-beta-D-glucopyranosyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Galactopyranoside, (3beta,4alpha,16alpha)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-beta-D-glucopyranosyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Galactopyranoside, (3beta,4alpha,16beta)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-beta-D-glucopyranosyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Galactopyranoside, (3beta,4alpha,16beta)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl-6-deoxy-3-O-beta-D-glucopyranosyl-
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Galactopyranoside, (3beta,4alpha,16beta)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl-6-deoxy-3-O-beta-D-glucopyranosyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
ss-D-Galactopyranoside, (3ss,4a,16a)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-ss-D-glucopyranosyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
ss-D-Galactopyranoside, (3ss,4a,16a)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-ss-D-glucopyranosyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

SaikosaponindSaikosaponin ASaikosaponin D大叶柴胡;小叶黑柴胡;紫胡;柴胡;锥叶柴胡;柴胡(北柴胡);线叶柴胡;黑柴胡;竹叶柴胡;红柴胡;小叶黑柴胡;银洲柴胡柴胡Bupleurum scorzonerifoliumDA YE CHAI HU;XIAO YE HEI CHAI HU;ZI HU;Bupleurum spp.;CHAI HU;ZHUI YE CHAI HU;XIAN YE CHAI HU;HEI CHAI HU;ZHU YE CHAI HU;HONG CHAI HU;XIAO YE HEI CHAI HU;YIN ZHOU CHAI HUBigleaf Thorowax;Smallleaf Black Thorowax;Sickle-leaved Hare's-ear;Chinese Thorowax;Acicular Thorowax;Linearleaf Thorowax;Black;Red Thorowax Thorowax;Bambooleaf Thorowax;Smallleaf B lack Thorowax;Yinchow ThorowaxRadix Bupleuri(2S,3R,4S,5S,6R)-2-((2R,3R,4S,5S,6R)-3,5-dihydroxy-2-(((1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracos-15-en-10-yl)oxy)-6-methyloxan-4-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol(3ss,4a,16a)-13,28-Epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-ss-D-glucopyranosyl-ss-D-galactopyranoside09O6CAG7JV20736-09-820874-52-6AIDS-211406C08975CHEBI:8996MFCD09028095SCHEMBL929710Saikosaponin D (8CI)Saikosaponin D from Bupleurum falcatnumSaikosaponinsUNII-09O6CAG7JVUR635J3F00beta-D-Galactopyranoside, (3beta,4alpha,16alpha)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-beta-D-glucopyranosyl-beta-D-Galactopyranoside, (3beta,4alpha,16beta)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-beta-D-glucopyranosyl-beta-D-Galactopyranoside, (3beta,4alpha,16beta)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl-6-deoxy-3-O-beta-D-glucopyranosyl-ss-D-Galactopyranoside, (3ss,4a,16a)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-ss-D-glucopyranosyl-1.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing

Cross References

Trusted external identifiers retained for this final record.

Cas
20736-09-820874-52-6
Hit
C0641
Herb
HBIN042787HBIN042801HBIN042802
Npass
NPC195116NPC47944
Tcmid
191271913323079
Tcmsp
MOL004635MOL004637
Sym Map
SMIT00565SMIT06523SMIT17533SMIT26596
Tcm Id
11365113661136711368120741207512077120781306130715139152921596417376173771737917380173811738217383190881908919090190911909221268212692469124692
Pub Chem
10779312963778313312636613312637013770503413811418215473167116792844202892448364545358148453581517158150473758129
Tcmbank
TCMBANKIN000001TCMBANKIN051495TCMBANKIN057095TCMBANKIN060247
Etcm Ingredient
Saikosaponin Dsaikosaponin a
Itcmdb Generated
ITX-INGREDIENT-7D8932554263ITX-INGREDIENT-C05E6CC98DD4ITX-INGREDIENT-DD41482239CCITX-INGREDIENT-F9104246CD31ITX-INGREDIENT-FA0A8D95C673

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredientsBlood ingredients,Other ingredients
Alog P
1
In Ch I
InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22+,23-,24-,25-,26-,27+,28-,29+,30+,31+,32-,33?,34-,35+,37+,38+,39-,40+,41-,42+/m1/s1InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26-,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1
Mol Wt
780.9930000000007
Cas Id
20736-09-8
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])=C([H])[C@]2([C@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]3(C([H])([H])O2)[C@]([H])(O[H])C4([H])[H])[C@ @]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]6([H])[C@@](C([H])([H])O[H])(C([H])([H])[H])[C@@]1([H])O[C@]([H])(O[C@]7([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]([H])(O[C @]8([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]8([H])O[H])[C@@]7([H])O[H]C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])=C([H])[C@]2([C@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]3(C([H])([H])O2)[C@]([H])(O[H])C4([H])[H])[C@ @]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@]6([H])[C@@](C([H])([H])O[H])(C([H])([H])[H])[C@]1([H])O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O[C@@]8([H])[C@]([H])(O[H])[C@@]([H])(O[H ])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O8)[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])O7CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O
37 Flag
37
C Count
42
Mol Log P
1.776900000000003
N Count
0
O Count
13
P Count
0
S Count
0
Version
v1,v2v2
In Ch Ikey
KYWSCMDFVARMPN-LCSVLAELSA-NKYWSCMDFVARMPN-LXCPSBPVSA-NKYWSCMDFVARMPN-MSSMMRRTSA-N
Ob Score
32.393886632.39388732.39434.393886634.39388734.394
Suppress
01
Tcm Name
大叶柴胡;小叶黑柴胡;紫胡;柴胡;锥叶柴胡;柴胡(北柴胡);线叶柴胡;黑柴胡;竹叶柴胡;红柴胡;小叶黑柴胡;银洲柴胡柴胡
Tcm Name2
Bupleurum scorzonerifoliumDA YE CHAI HU;XIAO YE HEI CHAI HU;ZI HU;Bupleurum spp.;CHAI HU;ZHUI YE CHAI HU;XIAN YE CHAI HU;HEI CHAI HU;ZHU YE CHAI HU;HONG CHAI HU;XIAO YE HEI CHAI HU;YIN ZHOU CHAI HU
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/柴胡/Structure/Bupleurum scorzonerifolium/saikosaponin d.mol2/TCM_database/2003_3d_all/7453.mol2
Reference
5, 403, 598, 660, 900, 5426, 5501, 5508
Num Hdonors
8
Tcm Name En
Bigleaf Thorowax;Smallleaf Black Thorowax;Sickle-leaved Hare's-ear;Chinese Thorowax;Acicular Thorowax;Linearleaf Thorowax;Black;Red Thorowax Thorowax;Bambooleaf Thorowax;Smallleaf B lack Thorowax;Yinchow ThorowaxRadix Bupleuri
Level1 Name
1.解表药(28-28)
Level2 Name
2.发散风热药(12-12)
Num H Donors
8
Drug Likeness
0.143
Num Hacceptors
13
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC[C@@H]1[C@H](C([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@@H]8[C@H]([C@H]([C@H]([C@@H](O8)CO)O)O)O)O
Molecule Weight
781.1
Num H Acceptors
13
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O
Herb Alias Names
20736-09-8UNII-09O6CAG7JV09O6CAG7JVCHEBI:8996(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triolbeta-D-Galactopyranoside, (3beta,4alpha,16beta)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl-6-deoxy-3-O-beta-D-glucopyranosyl-beta-D-Galactopyranoside, (3beta,4alpha,16beta)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-beta-D-glucopyranosyl-.BETA.-D-GALACTOPYRANOSIDE, (3.BETA.,4.ALPHA.,16.BETA.)-13,28-EPOXY-16,23-DIHYDROXYOLEAN-11-EN-3-YL 6-DEOXY-3-O-.BETA.-D-GLUCOPYRANOSYL-(2S,3R,4S,5S,6R)-2-((2R,3R,4S,5S,6R)-3,5-dihydroxy-2-(((1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracos-15-en-10-yl)oxy)-6-methyloxan-4-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Weight
780.470
Molecular Volume
545
Molecular Weight
780.98780.98g/mol781
Molecule Formula
C42H68O13
Molecular Formula
C42H68O13
Molecular Formula
C42H68O13
Molecular Formula
C42H68O13
Num Rotatable Bonds
6
Link Ingredient Id
6523.0
Num Rotatable Bonds
6
Molecular Polar Surface Area
208
Fda Maximum Daily Dose (Fdamdd)
0.4700.512
Quantitative Estimate Of Drug Likeness（Qed）
0.143