ITCMDBv1
IngredientID 16769

Deoxytrillenoside a

C47H70O23

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16769
Core Entity Id
21809
Source Entity Count
1
Preferred Name
Deoxytrillenoside a
Name En
Pubchem Id
101756010
Smiles Canonical
CC1COC2(C(C3C(O2)C(=O)C4=C3CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)OC2C(C(CO2)(CO)O)O)O)C)C)C(C1O)O
Molecular Formula
C47H70O23
Molecular Weight
1003.0540
Inchikey
DTEXDRWNOZAWNZ-TVBPKDTLSA-N
Inchi
InChI=1S/C47H70O23/c1-16-11-64-47(39(58)29(16)52)17(2)27-22-7-8-23-21(28(22)32(55)36(27)70-47)6-5-19-9-20(49)10-26(45(19,23)4)66-43-38(35(25(51)13-62-43)67-41-33(56)31(54)24(50)12-61-41)69-42-34(57)37(30(53)18(3)65-42)68-44-40(59)46(60,14-48)15-63-44/h5,16-18,20-21,23-27,29-31,33-44,48-54,56-60H,6-15H2,1-4H3/t16-,17-,18-,20+,21+,23-,24+,25-,26+,27+,29+,30-,31-,33+,34+,35-,36+,37+,38+,39-,40-,41-,42-,43-,44-,45-,46+,47-/m0/s1
Isomeric Smiles
C[C@H]1CO[C@]2([C@H]([C@H]3[C@@H](O2)C(=O)C4=C3CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O[C@H]2[C@@H]([C@](CO2)(CO)O)O)O)C)C)[C@H]([C@@H]1O)O
Cas Id
Ob Score
Mol Logp
-4.2773
Num H Donors
12
Num H Acceptors
23
Num Rotatable Bonds
9
Drug Likeness
0.0970
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Deoxytrillenoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Deoxytrillenoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Deoxytrillenoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
deoxytrillenoside a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1I(2),3I(2),23S,24R,25S)-1-[(O-D-Apio-I(2)-D-furanosyl-(1a3)-O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-[I(2)-D-xylopyranosyl-(1a3)]-I+/--L-arabinopyranosyl)oxy]-3,23,24-trihydroxy-18-norspirosta-5,13-dien-15-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1I(2),3I(2),23S,24R,25S)-1-[(O-D-Apio-I(2)-D-furanosyl-(1a3)-O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-[I(2)-D-xylopyranosyl-(1a3)]-I+/--L-arabinopyranosyl)oxy]-3,23,24-trihydroxy-18-norspirosta-5,13-dien-15-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
18-Norspirosta-5,13-dien-15-one, 1-[(O-D-apio-beta-D-furanosyl-(1-->3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[beta-D-xylopyranosyl-(1-->3)]-alpha-L-arabinopyranosyl)oxy]-3,23,24-trihydroxy-, (1beta,3beta,23S,24R,25S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
18-Norspirosta-5,13-dien-15-one, 1-[(O-D-apio-beta-D-furanosyl-(1-->3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[beta-D-xylopyranosyl-(1-->3)]-alpha-L-arabinopyranosyl)oxy]-3,23,24-trihydroxy-, (1beta,3beta,23S,24R,25S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
77658-50-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
77658-50-5
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301098528
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301098528
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1I(2),3I(2),23S,24R,25S)-1-[(O-D-Apio-I(2)-D-furanosyl-(1a3)-O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-[I(2)-D-xylopyranosyl-(1a3)]-I+/--L-arabinopyranosyl)oxy]-3,23,24-trihydroxy-18-norspirosta-5,13-dien-15-one18-Norspirosta-5,13-dien-15-one, 1-[(O-D-apio-beta-D-furanosyl-(1-->3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[beta-D-xylopyranosyl-(1-->3)]-alpha-L-arabinopyranosyl)oxy]-3,23,24-trihydroxy-, (1beta,3beta,23S,24R,25S)-77658-50-5DTXSID301098528

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN023398
Tcmid
5216
Pub Chem
101756010
Tcmbank
TCMBANKIN037975
Etcm Ingredient
Deoxytrillenoside A
Itcmdb Generated
ITX-INGREDIENT-60AC1E90F1FB

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C47H70O23/c1-16-11-64-47(39(58)29(16)52)17(2)27-22-7-8-23-21(28(22)32(55)36(27)70-47)6-5-19-9-20(49)10-26(45(19,23)4)66-43-38(35(25(51)13-62-43)67-41-33(56)31(54)24(50)12-61-41)69-42-34(57)37(30(53)18(3)65-42)68-44-40(59)46(60,14-48)15-63-44/h5,16-18,20-21,23-27,29-31,33-44,48-54,56-60H,6-15H2,1-4H3/t16-,17-,18-,20+,21+,23-,24+,25-,26+,27+,29+,30-,31-,33+,34+,35-,36+,37+,38+,39-,40-,41-,42-,43-,44-,45-,46+,47-/m0/s1
Mol Wt
1003.054000000001
Smiles
CC1COC2(C(C3C(O2)C(=O)C4=C3CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)OC2C(C(CO2)(CO)O)O)O)C)C)C(C1O)O
Mol Log P
-4.277299999999981
In Ch Ikey
DTEXDRWNOZAWNZ-TVBPKDTLSA-N
Mol2 Path
/TCM_database/2007_3d_all/05217.mol2
Reference
4403
Num Hdonors
12
Drug Likeness
0.097
Num Hacceptors
23
Isomeric Smiles
C[C@H]1CO[C@]2([C@H]([C@H]3[C@@H](O2)C(=O)C4=C3CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O[C@H]2[C@@H]([C@](CO2)(CO)O)O)O)C)C)[C@H]([C@@H]1O)O
Canonical Smiles
CC1COC2(C(C3C(O2)C(=O)C4=C3CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)OC2C(C(CO2)(CO)O)O)O)C)C)C(C1O)O
Herb Alias Names
77658-50-518-Norspirosta-5,13-dien-15-one, 1-[(O-D-apio-beta-D-furanosyl-(1-->3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[beta-D-xylopyranosyl-(1-->3)]-alpha-L-arabinopyranosyl)oxy]-3,23,24-trihydroxy-, (1beta,3beta,23S,24R,25S)-DTXSID301098528(1I(2),3I(2),23S,24R,25S)-1-[(O-D-Apio-I(2)-D-furanosyl-(1a3)-O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-[I(2)-D-xylopyranosyl-(1a3)]-I+/--L-arabinopyranosyl)oxy]-3,23,24-trihydroxy-18-norspirosta-5,13-dien-15-one
Molecular Weight
1002.430
Molecular Weight
1003 g/mol
Molecular Formula
C47H70O23
Molecular Formula
C47H70O23
Molecular Formula
C47H70O23
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.656
Quantitative Estimate Of Drug Likeness（Qed）
0.097