ITCMDBv1
IngredientID 13776

Carnosifloside i

C42H68O13

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Herb: 7Ingredient: 1Target: 2Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13776
Core Entity Id
18482
Source Entity Count
1
Preferred Name
Carnosifloside i
Name En
Pubchem Id
11953915
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(=O)C5(C4CC=C6C5CCC(C6(C)C)O)C)C)C
Molecular Formula
C42H68O13
Molecular Weight
780.9930
Inchikey
FHOKVOIILRHONR-NOLKYRRZSA-N
Inchi
InChI=1S/C42H68O13/c1-21(19-52-37-36(51)34(49)32(47)27(55-37)20-53-38-35(50)33(48)31(46)26(18-43)54-38)9-8-10-22(2)23-15-16-40(5)28-13-11-24-25(12-14-29(44)39(24,3)4)42(28,7)30(45)17-41(23,40)6/h9,11,22-23,25-29,31-38,43-44,46-51H,8,10,12-20H2,1-7H3/b21-9+/t22-,23-,25-,26-,27-,28+,29+,31-,32-,33+,34+,35-,36-,37-,38-,40+,41-,42+/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(CC(=O)[C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O)C)C)C
Cas Id
Ob Score
Mol Logp
2.1348
Num H Donors
8
Num H Acceptors
13
Num Rotatable Bonds
11
Drug Likeness
0.1410
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Carnosifloside I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Carnosifloside I
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Carnosifloside i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Carnosifloside i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
carnosifloside i
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,8S,9R,10R,13R,14S,17R)-17-((E,1R)-1,5-dimethyl-6-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxymethyl)tetrahydropyran-2-yl)oxy-hex-4-enyl)-3-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta(a)phenanthren-11-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,8S,9R,10R,13R,14S,17R)-17-[(E,1R)-1,5-dimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-hex-4-enyl]-3-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,8S,9R,10R,13R,14S,17R)-17-[(E,1R)-1,5-dimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-hex-4-enyl]-3-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,8S,9R,10R,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-((E,2R)-6-methyl-7-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxyhept-5-en-2-yl)-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta(a)phenanthren-11-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,8S,9R,10R,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(E,2R)-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Role
alias
Source
HERB_v2
Preferred
No
Name
109985-90-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
109985-90-2
Role
alias
Source
HERB_v2
Preferred
No
Name
109985-90-2
Role
alias
Source
TCMBank
Preferred
No
Name
C08790
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08790
Role
alias
Source
HERB_v2
Preferred
No
Name
C08790
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:3425
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:3425
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3425
Role
alias
Source
itcmdb_public
Preferred
No
Name
Carnosifloside I
Role
alias
Source
TCMBank
Preferred
No
Name
DTXCID40425430
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID40425430
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50474616
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50474616
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID50474616
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3S,8S,9R,10R,13R,14S,17R)-17-((E,1R)-1,5-dimethyl-6-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxymethyl)tetrahydropyran-2-yl)oxy-hex-4-enyl)-3-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta(a)phenanthren-11-one(3S,8S,9R,10R,13R,14S,17R)-17-[(E,1R)-1,5-dimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-hex-4-enyl]-3-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one(3S,8S,9R,10R,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-((E,2R)-6-methyl-7-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxyhept-5-en-2-yl)-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta(a)phenanthren-11-one(3S,8S,9R,10R,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(E,2R)-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one109985-90-2C08790CHEBI:3425DTXCID40425430DTXSID50474616

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019754
Npass
NPC141718
Tcmid
3202
Sym Map
SMIT14584
Pub Chem
11953915
Tcmbank
TCMBANKIN005238
Etcm Ingredient
Carnosifloside I
Itcmdb Generated
ITX-INGREDIENT-1C6081BC1253

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C42H68O13/c1-21(19-52-37-36(51)34(49)32(47)27(55-37)20-53-38-35(50)33(48)31(46)26(18-43)54-38)9-8-10-22(2)23-15-16-40(5)28-13-11-24-25(12-14-29(44)39(24,3)4)42(28,7)30(45)17-41(23,40)6/h9,11,22-23,25-29,31-38,43-44,46-51H,8,10,12-20H2,1-7H3/b21-9+/t22-,23-,25-,26-,27-,28+,29+,31-,32-,33+,34+,35-,36-,37-,38-,40+,41-,42+/m1/s1
Mol Wt
780.9929999999997
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(=O)C5(C4CC=C6C5CCC(C6(C)C)O)C)C)C
Mol Log P
2.134800000000001
Version
v1,v2
In Ch Ikey
FHOKVOIILRHONR-NOLKYRRZSA-N
Suppress
0
Num Hdonors
8
Drug Likeness
0.141
Num Hacceptors
13
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(CC(=O)[C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O)C)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(=O)C5(C4CC=C6C5CCC(C6(C)C)O)C)C)C
Herb Alias Names
109985-90-2DTXSID50474616C08790(3S,8S,9R,10R,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(E,2R)-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one(3S,8S,9R,10R,13R,14S,17R)-17-[(E,1R)-1,5-dimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-hex-4-enyl]-3-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one(3S,8S,9R,10R,13R,14S,17R)-17-((E,1R)-1,5-dimethyl-6-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxymethyl)tetrahydropyran-2-yl)oxy-hex-4-enyl)-3-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta(a)phenanthren-11-one(3S,8S,9R,10R,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-((E,2R)-6-methyl-7-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxyhept-5-en-2-yl)-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta(a)phenanthren-11-oneCHEBI:3425DTXCID40425430
Molecular Weight
780.470
Molecular Weight
781 g/mol
Molecule Formula
C42H68O13
Molecular Formula
C42H68O13
Molecular Formula
C42H68O13
Molecular Formula
C42H68O13
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.951
Quantitative Estimate Of Drug Likeness（Qed）
0.141