Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15780
- Core Entity Id
- 20709
- Source Entity Count
- 1
- Preferred Name
- Cyclocanthoside e
- Name En
- Pubchem Id
- 21633193
- Smiles Canonical
- CC(CCC(C(C)(C)O)O)C1C(CC2(C1(CCC34C2CC(C5C3(C4)CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O
- Molecular Formula
- C41H70O14
- Molecular Weight
- 786.9970
- Inchikey
- AOIXFGYGQDSQIU-QYYDMLKXSA-N
- Inchi
- InChI=1S/C41H70O14/c1-19(8-9-25(45)37(4,5)51)27-20(43)15-39(7)24-14-22(53-35-32(50)30(48)29(47)23(16-42)54-35)33-36(2,3)26(55-34-31(49)28(46)21(44)17-52-34)10-11-41(33)18-40(24,41)13-12-38(27,39)6/h19-35,42-51H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24+,25+,26+,27+,28+,29-,30+,31-,32-,33+,34+,35-,38-,39+,40+,41-/m1/s1
- Isomeric Smiles
- C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2C[C@@H]([C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O
- Cas Id
- 170969-74-1
- Ob Score
- Mol Logp
- 0.5636
- Num H Donors
- 10
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyclocanthoside E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cyclocanthoside e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyclocanthoside e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
油叶黄芪
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YOU YE HUANG QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Oily-leaf Milkvetch*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-(((1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-((2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl)-14-hydroxy-7,7,12,16-tetramethyl-6-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxy-9-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-(((1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-((2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl)-14-hydroxy-7,7,12,16-tetramethyl-6-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxy-9-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
170969-74-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
170969-74-1
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601316399
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601316399
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
油叶黄芪YOU YE HUANG QIOily-leaf Milkvetch*(2R,3R,4S,5S,6R)-2-(((1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-((2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl)-14-hydroxy-7,7,12,16-tetramethyl-6-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxy-9-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol170969-74-1DTXSID601316399
Cross References
Trusted external identifiers retained for this final record.
Cas
170969-74-1
Herb
HBIN022176
Npass
NPC146092
Tcmid
210854477
Tcm Id
5244
Pub Chem
21633193
Tcmbank
TCMBANKIN038544TCMBANKIN059343
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C41H70O14/c1-19(8-9-25(45)37(4,5)51)27-20(43)15-39(7)24-14-22(53-35-32(50)30(48)29(47)23(16-42)54-35)33-36(2,3)26(55-34-31(49)28(46)21(44)17-52-34)10-11-41(33)18-40(24,41)13-12-38(27,39)6/h19-35,42-51H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24+,25+,26+,27+,28+,29-,30+,31-,32-,33+,34+,35-,38-,39+,40+,41-/m1/s1
Mol Wt
786.9970000000008
Cas Id
170969-74-1
Smiles
CC(CCC(C(C)(C)O)O)C1C(CC2(C1(CCC34C2CC(C5C3(C4)CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O
Mol Log P
0.563600000000005
In Ch Ikey
AOIXFGYGQDSQIU-QYYDMLKXSA-N
Tcm Name
油叶黄芪
Tcm Name2
YOU YE HUANG QI
Mol2 Path
/TCM_database/2007_3d_all/04478.mol2
Reference
5285
Num Hdonors
10
Tcm Name En
Oily-leaf Milkvetch*
Drug Likeness
0.136
Num Hacceptors
14
Isomeric Smiles
C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2C[C@@H]([C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O
Canonical Smiles
CC(CCC(C(C)(C)O)O)C1C(CC2(C1(CCC34C2CC(C5C3(C4)CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O
Herb Alias Names
170969-74-1(2R,3R,4S,5S,6R)-2-(((1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-((2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl)-14-hydroxy-7,7,12,16-tetramethyl-6-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxy-9-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triolDTXSID601316399
Molecular Weight
786.99
Molecular Formula
C41H70O14
Molecular Formula
C41H70O14
Num Rotatable Bonds
10