Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11759
- Core Entity Id
- 16240
- Source Entity Count
- 1
- Preferred Name
- Astrasieversianin xv
- Name En
- Pubchem Id
- 127984
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC45CC46CCC7(C(C(CC7(C6CC(C5C3(C)C)OC8C(C(C(CO8)O)O)O)C)O)C9(CCC(O9)C(C)(C)O)C)C)O)O)O)O)O
- Molecular Formula
- C46H76O17
- Molecular Weight
- 901.0970
- Inchikey
- KQSZHSKJNNXOTD-WIIISCGOSA-N
- Inchi
- InChI=1S/C46H76O17/c1-20-28(50)31(53)33(55)38(59-20)62-34-30(52)23(49)18-58-39(34)61-26-10-12-46-19-45(46)14-13-42(6)35(44(8)11-9-27(63-44)41(4,5)56)21(47)16-43(42,7)25(45)15-24(36(46)40(26,2)3)60-37-32(54)29(51)22(48)17-57-37/h20-39,47-56H,9-19H2,1-8H3/t20-,21+,22+,23+,24+,25?,26?,27-,28-,29-,30-,31+,32+,33+,34+,35-,36?,37-,38-,39-,42+,43-,44+,45?,46+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3CC[C@]45CC46CC[C@@]7([C@H]([C@@H](C[C@]7(C6C[C@H](C5C3(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O)[C@]9(CC[C@H](O9)C(C)(C)O)C)C)O)O)O)O)O
- Cas Id
- 101843-83-8
- Ob Score
- 11.1890
- Mol Logp
- 0.2150
- Num H Donors
- 10
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Astrasieversianin Xv
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Astrasieversianin Xv
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Astrasieversianin xv
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Astrasieversianin xv
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
astrasieversianin XV
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
astrasieversianin XV
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,4R,5R,6S)-2-((2S,3R,4S,5R)-4,5-dihydroxy-2-(((3R,9R,12S,14R,15R,16R)-14-hydroxy-15-((2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl)-7,7,12,16-tetramethyl-9-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxy-6-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl)oxy)oxan-3-yl)oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(3R,9R,12S,14R,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
101843-83-8
Role
alias
Source
HERB_v2
Preferred
No
Name
101843-83-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
ASTRASIEVERSIANIN 15(RG)
Role
alias
Source
itcmdb_public
Preferred
No
Name
ASTRASIEVERSIANIN 15(RG)
Role
alias
Source
HERB_v2
Preferred
No
Name
astrasieversianin xv
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Xylopyranoside, (3beta,6alpha,16beta,24S)-20,24-epoxy-16,25-dihydroxy-6-(beta-D-xylopyranosyloxy)-9,19-cyclolanostan-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Xylopyranoside, (3beta,6alpha,16beta,24S)-20,24-epoxy-16,25-dihydroxy-6-(beta-D-xylopyranosyloxy)-9,19-cyclolanostan-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3R,4R,5R,6S)-2-((2S,3R,4S,5R)-4,5-dihydroxy-2-(((3R,9R,12S,14R,15R,16R)-14-hydroxy-15-((2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl)-7,7,12,16-tetramethyl-9-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxy-6-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl)oxy)oxan-3-yl)oxy-6-methyloxane-3,4,5-triol(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(3R,9R,12S,14R,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol101843-83-8ASTRASIEVERSIANIN 15(RG)beta-D-Xylopyranoside, (3beta,6alpha,16beta,24S)-20,24-epoxy-16,25-dihydroxy-6-(beta-D-xylopyranosyloxy)-9,19-cyclolanostan-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-
Cross References
Trusted external identifiers retained for this final record.
Cas
101843-83-8
Herb
HBIN017252
Tcmid
1949
Tcmsp
MOL000419
Sym Map
SMIT03027
Tcm Id
6514
Pub Chem
127984
Tcmbank
TCMBANKIN042535
Etcm Ingredient
astrasieversianin XV
Itcmdb Generated
ITX-INGREDIENT-A117380F77E1
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C46H76O17/c1-20-28(50)31(53)33(55)38(59-20)62-34-30(52)23(49)18-58-39(34)61-26-10-12-46-19-45(46)14-13-42(6)35(44(8)11-9-27(63-44)41(4,5)56)21(47)16-43(42,7)25(45)15-24(36(46)40(26,2)3)60-37-32(54)29(51)22(48)17-57-37/h20-39,47-56H,9-19H2,1-8H3/t20-,21+,22+,23+,24+,25?,26?,27-,28-,29-,30-,31+,32+,33+,34+,35-,36?,37-,38-,39-,42+,43-,44+,45?,46+/m0/s1
Mol Wt
901.0970000000007
Cas Id
101843-83-8
Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC45CC46CCC7(C(C(CC7(C6CC(C5C3(C)C)OC8C(C(C(CO8)O)O)O)C)O)C9(CCC(O9)C(C)(C)O)C)C)O)O)O)O)O
Mol Log P
0.2150000000000055
Version
v1,v2
In Ch Ikey
KQSZHSKJNNXOTD-WIIISCGOSA-N
Ob Score
11.18911.1892248211.189225
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/01949.mol2
Reference
660, 4145
Num Hdonors
10
Drug Likeness
0.146
Num Hacceptors
17
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3CC[C@]45CC46CC[C@@]7([C@H]([C@@H](C[C@]7(C6C[C@H](C5C3(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O)[C@]9(CC[C@H](O9)C(C)(C)O)C)C)O)O)O)O)O
Molecule Weight
901.22
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC45CC46CCC7(C(C(CC7(C6CC(C5C3(C)C)OC8C(C(C(CO8)O)O)O)C)O)C9(CCC(O9)C(C)(C)O)C)C)O)O)O)O)O
Herb Alias Names
101843-83-8(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(3R,9R,12S,14R,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triolASTRASIEVERSIANIN 15(RG)beta-D-Xylopyranoside, (3beta,6alpha,16beta,24S)-20,24-epoxy-16,25-dihydroxy-6-(beta-D-xylopyranosyloxy)-9,19-cyclolanostan-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-(2S,3R,4R,5R,6S)-2-((2S,3R,4S,5R)-4,5-dihydroxy-2-(((3R,9R,12S,14R,15R,16R)-14-hydroxy-15-((2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl)-7,7,12,16-tetramethyl-9-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxy-6-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl)oxy)oxan-3-yl)oxy-6-methyloxane-3,4,5-triol
Molecular Weight
900.510
Molecular Weight
901.09
Molecular Formula
C46H76O17
Molecular Formula
C46H76O17
Molecular Formula
C46H76O17
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.884
Quantitative Estimate Of Drug Likeness（Qed）
0.146