ITCMDBv1
IngredientID 13779

Carnosifloside vi

C48H80O18

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13779
Core Entity Id
18486
Source Entity Count
1
Preferred Name
Carnosifloside vi
Name En
Pubchem Id
11953917
Smiles Canonical
CC(CCC=C(C)COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C3CCC4(C3(CC(C5(C4CC=C6C5CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C
Molecular Formula
C48H80O18
Molecular Weight
945.1500
Inchikey
WWDDJYHDZQBKBW-POHRRBMFSA-N
Inchi
InChI=1S/C48H80O18/c1-22(20-61-42-40(59)38(57)35(54)29(65-42)21-62-43-39(58)36(55)33(52)27(18-49)63-43)9-8-10-23(2)24-15-16-46(5)30-13-11-25-26(48(30,7)31(51)17-47(24,46)6)12-14-32(45(25,3)4)66-44-41(60)37(56)34(53)28(19-50)64-44/h9,11,23-24,26-44,49-60H,8,10,12-21H2,1-7H3/b22-9+/t23-,24-,26-,27-,28-,29-,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,44+,46+,47-,48+/m1/s1
Isomeric Smiles
C[C@H](CC/C=C(\C)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)[C@H]3CC[C@@]4([C@@]3(C[C@H]([C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)C
Cas Id
Ob Score
Mol Logp
-0.2492
Num H Donors
12
Num H Acceptors
18
Num Rotatable Bonds
14
Drug Likeness
0.1000
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Carnosifloside vi
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Carnosifloside vi
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
carnosifloside vi
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(6R)-6-[(3S,8S,9R,10S,11
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(6R)-6-[(3S,8S,9R,10S,11
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,6R)-6-[(3S,8S,9R,10R,11R,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,6R)-6-[(3S,8S,9R,10R,11R,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
109985-95-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
109985-95-7
Role
alias
Source
HERB_v2
Preferred
No
Name
C08792
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08792
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3427
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3427
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID60425432
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID60425432
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70474618
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70474618
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106074
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106074
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(6R)-6-[(3S,8S,9R,10S,11(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,6R)-6-[(3S,8S,9R,10R,11R,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol109985-95-7C08792CHEBI:3427DTXCID60425432DTXSID70474618Q27106074

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019757
Tcmid
3204
Pub Chem
11953917
Tcmbank
TCMBANKIN025944

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C48H80O18/c1-22(20-61-42-40(59)38(57)35(54)29(65-42)21-62-43-39(58)36(55)33(52)27(18-49)63-43)9-8-10-23(2)24-15-16-46(5)30-13-11-25-26(48(30,7)31(51)17-47(24,46)6)12-14-32(45(25,3)4)66-44-41(60)37(56)34(53)28(19-50)64-44/h9,11,23-24,26-44,49-60H,8,10,12-21H2,1-7H3/b22-9+/t23-,24-,26-,27-,28-,29-,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,44+,46+,47-,48+/m1/s1
Mol Wt
945.15
Smiles
CC(CCC=C(C)COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C3CCC4(C3(CC(C5(C4CC=C6C5CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C
Mol Log P
-0.249199999999991
In Ch Ikey
WWDDJYHDZQBKBW-POHRRBMFSA-N
Num Hdonors
12
Drug Likeness
0.1
Num Hacceptors
18
Isomeric Smiles
C[C@H](CC/C=C(\C)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)[C@H]3CC[C@@]4([C@@]3(C[C@H]([C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)C
Canonical Smiles
CC(CCC=C(C)COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C3CCC4(C3(CC(C5(C4CC=C6C5CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C
Herb Alias Names
109985-95-7DTXSID70474618(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,6R)-6-[(3S,8S,9R,10R,11R,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-((E,6R)-6-((3S,8S,9R,10R,11R,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-2-methylhept-2-enoxy)oxan-2-yl)methoxy)oxane-3,4,5-triolCHEBI:3427DTXCID60425432C08792Q27106074(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(6R)-6-[(3S,8S,9R,10S,11
Molecular Weight
945.1 g/mol
Molecular Formula
C48H80O18
Molecular Formula
C48H80O18
Num Rotatable Bonds
14