ITCMDBv1
IngredientID 6794

5alpha-cholest-3beta,6alpha,7alpha,8beta,15alpha,16beta,26-sevol

C27H48O7

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6794
Core Entity Id
10732
Source Entity Count
1
Preferred Name
5alpha-cholest-3beta,6alpha,7alpha,8beta,15alpha,16beta,26-sevol
Name En
Pubchem Id
102011773
Smiles Canonical
CC(CCCC(C)C1C(C(C2C1(CCC3C2(C(C(C4C3(CCC(C4)O)C)O)O)O)C)O)O)CO
Molecular Formula
C27H48O7
Molecular Weight
484.6740
Inchikey
VHACFTUFOBCYNP-ALPHJXOFSA-N
Inchi
InChI=1S/C27H48O7/c1-14(13-28)6-5-7-15(2)19-21(31)22(32)23-26(19,4)11-9-18-25(3)10-8-16(29)12-17(25)20(30)24(33)27(18,23)34/h14-24,28-34H,5-13H2,1-4H3/t14?,15-,16+,17-,18-,19+,20-,21-,22-,23-,24-,25+,26-,27+/m1/s1
Isomeric Smiles
C[C@H](CCCC(C)CO)[C@H]1[C@H]([C@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2([C@@H]([C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)O)C)O)O
Cas Id
Ob Score
Mol Logp
1.4391
Num H Donors
7
Num H Acceptors
7
Num Rotatable Bonds
6
Drug Likeness
0.3020
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
5alpha-cholest-3beta,6alpha,7alpha,8beta,15alpha,16beta,26-sevol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5alpha-cholest-3beta,6alpha,7alpha,8beta,15alpha,16beta,26-sevol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5alpha-cholestane-3beta,6alpha,7alpha,8,15beta,16beta,26-heptaol
Role
alias
Source
HERB_v2
Preferred
No
Name
5alpha-cholestane-3beta,6alpha,7alpha,8,15beta,16beta,26-heptaol
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

5alpha-cholestane-3beta,6alpha,7alpha,8,15beta,16beta,26-heptaol

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN011409
Tcmid
3587
Pub Chem
102011773

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C27H48O7/c1-14(13-28)6-5-7-15(2)19-21(31)22(32)23-26(19,4)11-9-18-25(3)10-8-16(29)12-17(25)20(30)24(33)27(18,23)34/h14-24,28-34H,5-13H2,1-4H3/t14?,15-,16+,17-,18-,19+,20-,21-,22-,23-,24-,25+,26-,27+/m1/s1
Mol Wt
484.6740000000003
Mol Log P
1.4391
In Ch Ikey
VHACFTUFOBCYNP-ALPHJXOFSA-N
Num Hdonors
7
Drug Likeness
0.302
Num Hacceptors
7
Isomeric Smiles
C[C@H](CCCC(C)CO)[C@H]1[C@H]([C@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2([C@@H]([C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)O)C)O)O
Canonical Smiles
CC(CCCC(C)C1C(C(C2C1(CCC3C2(C(C(C4C3(CCC(C4)O)C)O)O)O)C)O)O)CO
Herb Alias Names
5alpha-cholestane-3beta,6alpha,7alpha,8,15beta,16beta,26-heptaol
Molecular Formula
C27H48O7
Num Rotatable Bonds
6