ITCMDBv1
IngredientID 6799

Cyprinol

C27H48O5

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6799
Core Entity Id
10737
Source Entity Count
1
Preferred Name
Cyprinol
Name En
Pubchem Id
160665
Smiles Canonical
CC(CCCC(CO)CO)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Molecular Formula
C27H48O5
Molecular Weight
452.6760
Inchikey
JNMALBXXJSWZQY-BBBUMGABSA-N
Inchi
InChI=1S/C27H48O5/c1-16(5-4-6-17(14-28)15-29)20-7-8-21-25-22(13-24(32)27(20,21)3)26(2)10-9-19(30)11-18(26)12-23(25)31/h16-25,28-32H,4-15H2,1-3H3/t16-,18-,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
Isomeric Smiles
C[C@H](CCCC(CO)CO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
Cas Id
Ob Score
Mol Logp
3.3550
Num H Donors
5
Num H Acceptors
5
Num Rotatable Bonds
7
Drug Likeness
0.4080
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
5alpha-cyprinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5alpha-cyprinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cyprinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cyprinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cyprinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R)-7-HYDROXY-6-(HYDROXYMETHYL)HEPTAN-2-YL)-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA(A)PHENANTHRENE-3,7,12-TRIOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-7-hydroxy-6-(hydroxymethyl)heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
2952-70-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
2952-70-7
Role
alias
Source
HERB_v2
Preferred
No
Name
5alpha-Cholestane-3alpha,7alpha,12alpha,26,27-pentol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5alpha-Cholestane-3alpha,7alpha,12alpha,26,27-pentol
Role
alias
Source
HERB_v2
Preferred
No
Name
5alpha-cyprinol
Role
alias
Source
HERB_v2
Preferred
No
Name
5alpha-cyprinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5beta-Cholestane-3alpha,7-alpha,12alpha,26,27-pentol
Role
alias
Source
HERB_v2
Preferred
No
Name
5beta-Cholestane-3alpha,7-alpha,12alpha,26,27-pentol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cholestane-3,7,12,26,27-pentol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cholestane-3,7,12,26,27-pentol
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyprinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyprinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
S8URN8SD6R
Role
alias
Source
HERB_v2
Preferred
No
Name
S8URN8SD6R
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-S8URN8SD6R
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-S8URN8SD6R
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

5alpha-cyprinol(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R)-7-HYDROXY-6-(HYDROXYMETHYL)HEPTAN-2-YL)-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA(A)PHENANTHRENE-3,7,12-TRIOL(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-7-hydroxy-6-(hydroxymethyl)heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol2952-70-75alpha-Cholestane-3alpha,7alpha,12alpha,26,27-pentol5beta-Cholestane-3alpha,7-alpha,12alpha,26,27-pentolCholestane-3,7,12,26,27-pentolS8URN8SD6RUNII-S8URN8SD6R

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN011415HBIN022502
Npass
NPC9065
Tcmid
260554581
Pub Chem
16066524883433
Tcmbank
TCMBANKIN037217

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C27H48O5/c1-16(5-4-6-17(14-28)15-29)20-7-8-21-25-22(13-24(32)27(20,21)3)26(2)10-9-19(30)11-18(26)12-23(25)31/h16-25,28-32H,4-15H2,1-3H3/t16-,18-,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
Mol Wt
452.6760000000002
Smiles
CC(CCCC(CO)CO)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Mol Log P
3.355000000000003
In Ch Ikey
JNMALBXXJSWZQY-BBBUMGABSA-N
Mol2 Path
/TCM_database/2003_3d_all/1875.mol2
Reference
6
Num Hdonors
5
Drug Likeness
0.408
Num Hacceptors
5
Isomeric Smiles
C[C@H](CCCC(CO)CO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
Canonical Smiles
CC(CCCC(CO)CO)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Herb Alias Names
2952-70-7CyprinolCholestane-3,7,12,26,27-pentolS8URN8SD6R5alpha-Cholestane-3alpha,7alpha,12alpha,26,27-pentol(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-7-hydroxy-6-(hydroxymethyl)heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R)-7-HYDROXY-6-(HYDROXYMETHYL)HEPTAN-2-YL)-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA(A)PHENANTHRENE-3,7,12-TRIOL5beta-Cholestane-3alpha,7-alpha,12alpha,26,27-pentolUNII-S8URN8SD6R
Molecular Weight
452.7 g/mol
Molecular Formula
C27H48O5
Molecular Formula
C27H48O5
Num Rotatable Bonds
7