ITCMDBv1
IngredientID 15027

Collettinside iii

C45H72O16

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Herb: 1Ingredient: 1Target: 8Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15027
Core Entity Id
19868
Source Entity Count
1
Preferred Name
Collettinside iii
Name En
Pubchem Id
10653210
Smiles Canonical
C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]4(C([H])([H])C([H])([H])[C@]([H ])(C([H])([H])[H])C([H])([H])O4)O5)[C@]5([H])C6([H])[H])[C@@]36[H])C([H])([H])[C@@]1([H])O[C@@]7([H])[C@]([H])(O[C@@]8([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O8)[C@ @]([H])(O[H])[C@]([H])(O[C@@]9([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O9)[C@@]([H])(C([H])([H])O[H])O7
Molecular Formula
C45H72O16
Molecular Weight
869.0550
Inchikey
VNONINPVFQTJOC-OKJXOJKZSA-N
Inchi
InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20-,21-,22-,24-,25+,26-,27-,28-,29+,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45+/m0/s1
Isomeric Smiles
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1
Cas Id
Ob Score
Mol Logp
1.2417
Num H Donors
8
Num H Acceptors
16
Num Rotatable Bonds
7
Drug Likeness
0.1680
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Collettinside III
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Collettinside III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Collettinside iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Collettinside iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
叉蕊薯蓣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHA RUI SHU YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CoIIett Yam
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(2R,5'S)-5'-tetramethylspiro[[?]-2,2'-tetrahydropyran]yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(2R,5'S)-5'-tetramethylspiro[[?]-2,2'-tetrahydropyran]yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-[alpha-L-ramnopyranosyl(1 to 2)]-O-[alpha-L-ramnopyranosyl(1 to 4)]-O-beta-D-galactopyranosid(1)]-(25S)-spirost-5-ene-3beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-[alpha-L-ramnopyranosyl(1 to 2)]-O-[alpha-L-ramnopyranosyl(1 to 4)]-O-beta-D-galactopyranosid(1)]-(25S)-spirost-5-ene-3beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2036082
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2036082
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

叉蕊薯蓣CHA RUI SHU YUCoIIett Yam(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(2R,5'S)-5'-tetramethylspiro[[?]-2,2'-tetrahydropyran]yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol3-O-[alpha-L-ramnopyranosyl(1 to 2)]-O-[alpha-L-ramnopyranosyl(1 to 4)]-O-beta-D-galactopyranosid(1)]-(25S)-spirost-5-ene-3beta-olCHEMBL2036082

Cross References

Trusted external identifiers retained for this final record.

Hit
C0814
Herb
HBIN021278
Npass
NPC171073
Tcmid
30801
Pub Chem
10653210
Tcmbank
TCMBANKIN001513
Etcm Ingredient
Collettinside III
Itcmdb Generated
ITX-INGREDIENT-DF9A98624604ITX-INGREDIENT-FD551FC3516B

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20-,21-,22-,24-,25+,26-,27-,28-,29+,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45+/m0/s1
Mol Wt
869.0550000000006
Smiles
C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]4(C([H])([H])C([H])([H])[C@]([H ])(C([H])([H])[H])C([H])([H])O4)O5)[C@]5([H])C6([H])[H])[C@@]36[H])C([H])([H])[C@@]1([H])O[C@@]7([H])[C@]([H])(O[C@@]8([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O8)[C@ @]([H])(O[H])[C@]([H])(O[C@@]9([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O9)[C@@]([H])(C([H])([H])O[H])O7
Mol Log P
1.241700000000006
In Ch Ikey
VNONINPVFQTJOC-OKJXOJKZSA-N
Tcm Name
叉蕊薯蓣
Tcm Name2
CHA RUI SHU YU
Mol2 Path
/TCM_database/2003_3d_all/1561.mol2
Reference
10
Num Hdonors
8
Tcm Name En
CoIIett Yam
Drug Likeness
0.168
Num Hacceptors
16
Isomeric Smiles
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1
Herb Alias Names
CHEMBL2036082(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(2R,5'S)-5'-tetramethylspiro[[?]-2,2'-tetrahydropyran]yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol3-O-[alpha-L-ramnopyranosyl(1 to 2)]-O-[alpha-L-ramnopyranosyl(1 to 4)]-O-beta-D-galactopyranosid(1)]-(25S)-spirost-5-ene-3beta-ol
Molecular Weight
868.480
Molecular Formula
C45H72O16
Molecular Formula
C45H72O16
Molecular Formula
C45H72O16
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.042
Quantitative Estimate Of Drug Likeness（Qed）
0.168