Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 11Ingredient: 1Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8621
- Core Entity Id
- 12752
- Source Entity Count
- 1
- Preferred Name
- Schottenol glucoside
- Name En
- Pubchem Id
- 124879
- Smiles Canonical
- CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C
- Molecular Formula
- C35H60O6
- Molecular Weight
- 576.8590
- Inchikey
- XWPUVGRUJWXYTP-PYUVDJBBSA-N
- Inchi
- InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h11,20-24,26-33,36-39H,7-10,12-19H2,1-6H3/t21-,22-,23+,24+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1
- Isomeric Smiles
- CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C
- Cas Id
- 61376-86-1
- Ob Score
- 20.6695
- Mol Logp
- 5.8490
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2570
- Polar Surface Area
- 99.4000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Schottenol Glucoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
7-Stigmastenol-3-O-Β-D-Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-Stigmastenol-3-O-β-D-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-stigmastenol-3-o-beta-d-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-stigmastenol-3-o-beta-d-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-stigmastenol-3-o-β-d-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Schottenol Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Schottenol glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Schottenol glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Schottenol glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Schottenol glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Stigmast-7-Enol-Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Stigmast-7-enol glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Stigmast-7-enol glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
stigmast-7-enol glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
stigmast-7-enol-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2R,3R,4S,5S,6R)-2-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(3I(2),5I+/-)-Stigmast-7-en-3-yl I(2)-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(3I(2),5I+/-)-Stigmast-7-en-3-yl I(2)-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
61376-86-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
61376-86-1
Role
alias
Source
TCMBank
Preferred
No
Name
61376-86-1
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701249602
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701249602
Role
alias
Source
itcmdb_public
Preferred
No
Name
Schottenol beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Schottenol beta-D-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Schottenol beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Schottenol glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Schottenol glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, (3beta,5alpha)-stigmast-7-en-3-yl
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, (3beta,5alpha)-stigmast-7-en-3-yl
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, (3beta,5alpha)-stigmast-7-en-3-yl
Role
alias
Source
TCMBank
Preferred
No
Name
stigmast-7-enol-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
stigmast-7-enol-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
stigmast-7-enol-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
7-Stigmastenol-3-O-Β-D-Glucoside7-stigmastenol-3-o-beta-d-glucosideStigmast-7-Enol-GlucosideStigmast-7-enol glucoside(2R,3R,4S,5S,6R)-2-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol(2R,3R,4S,5S,6R)-2-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol(2R,3R,4S,5S,6R)-2-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol(3I(2),5I+/-)-Stigmast-7-en-3-yl I(2)-D-glucopyranoside61376-86-1DTXSID701249602Schottenol beta-D-glucosidebeta-D-Glucopyranoside, (3beta,5alpha)-stigmast-7-en-3-yl
Cross References
Trusted external identifiers retained for this final record.
Cas
61376-86-1
Herb
HBIN013487HBIN043395HBIN044873
Tcmid
2035123904
Tcmsp
MOL006761MOL007690
Sym Map
SMIT00363SMIT08329SMIT17799
Tcm Id
753
Pub Chem
12487912960489
Tcmbank
TCMBANKIN013625TCMBANKIN017350TCMBANKIN038357TCMBANKIN060685
Etcm Ingredient
7-Stigmastenol-3-O-β-D-glucosideSchottenol glucosidestigmast-7-enol-glucoside
Itcmdb Generated
ITX-INGREDIENT-05213A8CD2ACITX-INGREDIENT-13651C24143AITX-INGREDIENT-51DF6672C964ITX-INGREDIENT-968DE923BA12ITX-INGREDIENT-98A15C6EA1A0
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h11,20-24,26-33,36-39H,7-10,12-19H2,1-6H3/t21-,22-,23+,24+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1
Mol Wt
576.8590000000002
Smiles
CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C
Mol Log P
5.849000000000009
Version
v1v1,v2
In Ch Ikey
XWPUVGRUJWXYTP-PYUVDJBBSA-N
Ob Score
20.66950120.6695013820.67
Suppress
0
Tcm Name
三七花蕾
Tcm Name2
SAN QI HUA LEI
Mol2 Path
/TCM_database/2007_3d_all/20367.mol2
Reference
2, 660, 4702
Num Hdonors
4
Tcm Name En
Sanchi Buds
Drug Likeness
0.257
Num Hacceptors
6
Isomeric Smiles
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C
Molecule Weight
576.95
Canonical Smiles
CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C
Herb Alias Names
Schottenol glucoside61376-86-1Schottenol beta-D-glucoside(2R,3R,4S,5S,6R)-2-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triolbeta-D-Glucopyranoside, (3beta,5alpha)-stigmast-7-en-3-ylDTXSID701249602(3I(2),5I+/-)-Stigmast-7-en-3-yl I(2)-D-glucopyranoside
Molecular Weight
576.440
Molecular Weight
576.85
Molecular Formula
C35H60O6
Molecular Formula
C35H60O6
Molecular Formula
C35H60O6
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.1030.1180.437
Quantitative Estimate Of Drug Likeness（Qed）
0.257