ITCMDBv1
IngredientID 13777

Carnosifloside iii

C48H78O18

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13777
Core Entity Id
18484
Source Entity Count
1
Preferred Name
Carnosifloside iii
Name En
Pubchem Id
11953916
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)OC7C(C(C(C(O7)CO)O)O)O)C)C)C
Molecular Formula
C48H78O18
Molecular Weight
943.1340
Inchikey
UHWXBWBOPABGIG-XRSBSPCNSA-N
Inchi
InChI=1S/C48H78O18/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/h9,11,23-24,26-30,32-44,49-50,52-60H,8,10,12-21H2,1-7H3/b22-9+/t23-,24-,26-,27-,28-,29-,30+,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(CC(=O)[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)C)C
Cas Id
Ob Score
Mol Logp
-0.0410
Num H Donors
11
Num H Acceptors
18
Num Rotatable Bonds
14
Drug Likeness
0.1020
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Carnosifloside iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Carnosifloside iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
carnosifloside iii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,8S,9R,10R,13R,14S,17R)-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]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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)-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]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Role
alias
Source
HERB_v2
Preferred
No
Name
109985-92-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
109985-92-4
Role
alias
Source
HERB_v2
Preferred
No
Name
C08791
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08791
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3426
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3426
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID00425431
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID00425431
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10474617
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10474617
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106072
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106072
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3S,8S,9R,10R,13R,14S,17R)-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]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one109985-92-4C08791CHEBI:3426DTXCID00425431DTXSID10474617Q27106072

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019755
Tcmid
3203
Pub Chem
11953916
Tcmbank
TCMBANKIN006476

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C48H78O18/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/h9,11,23-24,26-30,32-44,49-50,52-60H,8,10,12-21H2,1-7H3/b22-9+/t23-,24-,26-,27-,28-,29-,30+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,44+,46+,47-,48+/m1/s1
Mol Wt
943.1339999999999
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)OC7C(C(C(C(O7)CO)O)O)O)C)C)C
Mol Log P
-0.0409999999999906
In Ch Ikey
UHWXBWBOPABGIG-XRSBSPCNSA-N
Num Hdonors
11
Drug Likeness
0.102
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(CC(=O)[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)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)OC7C(C(C(C(O7)CO)O)O)O)C)C)C
Herb Alias Names
109985-92-4DTXSID10474617(3S,8S,9R,10R,13R,14S,17R)-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]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one(3S,8S,9R,10R,13R,14S,17R)-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)-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta(a)phenanthren-11-oneC08791CHEBI:3426DTXCID00425431Q27106072
Molecular Weight
943.1 g/mol
Molecular Formula
C48H78O18
Molecular Formula
C48H78O18
Num Rotatable Bonds
14