ITCMDBv1
IngredientID 8207

7alpha-hydroxycholesterol

C27H46O2

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Herb: 3Ingredient: 1Target: 12Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8207
Core Entity Id
12295
Source Entity Count
1
Preferred Name
7alpha-hydroxycholesterol
Name En
Pubchem Id
107722
Smiles Canonical
C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])[C@@]([H])(O[H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([ H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@]34[H])C([H])([H])[C@@]1([H])O[H]
Molecular Formula
C27H46O2
Molecular Weight
402.6630
Inchikey
OYXZMSRRJOYLLO-RVOWOUOISA-N
Inchi
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1
Isomeric Smiles
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C
Cas Id
Ob Score
Mol Logp
6.3595
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
5
Drug Likeness
0.5250
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
7Alpha-Hydroxycholesterol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
7Alpha-Hydroxycholesterol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7alpha-Hydroxycholesterol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7alpha-Hydroxycholesterol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7alpha-hydroxycholesterol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7alpha-hydroxycholesterol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
蟾酥
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHAN SU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Toad Skin Secretion Cake
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
566-26-7
Role
alias
Source
HERB_v2
Preferred
No
Name
566-26-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-a-Hydroxycholesterol
Role
alias
Source
TCMBank
Preferred
No
Name
7-alpha-Hydroxycholesterol
Role
alias
Source
TCMBank
Preferred
No
Name
7-alpha-Hydroxycholesterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-alpha-Hydroxycholesterol
Role
alias
Source
HERB_v2
Preferred
No
Name
7-alpha-Hydroxycholesterol
Role
alias
Source
SymMap_v2
Preferred
No
Name
7a-Hydroxy Cholesterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7a-Hydroxy Cholesterol
Role
alias
Source
HERB_v2
Preferred
No
Name
7a-Hydroxycholesterol
Role
alias
Source
SymMap_v2
Preferred
No
Name
7α-hydroxycholesterol
Role
alias
Source
TCMBank
Preferred
No
Name
95D0I22I0V
Role
alias
Source
itcmdb_public
Preferred
No
Name
95D0I22I0V
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:17500
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:17500
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:89281
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:89281
Role
alias
Source
TCMBank
Preferred
No
Name
Cholest-5-en-3beta,7alpha-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cholest-5-en-3beta,7alpha-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
Cholest-5-ene-3beta,7alpha-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
Cholest-5-ene-3beta,7alpha-diol
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

蟾酥CHAN SUToad Skin Secretion Cake(3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol566-26-77-a-Hydroxycholesterol7-alpha-Hydroxycholesterol7a-Hydroxy Cholesterol7a-Hydroxycholesterol7α-hydroxycholesterol95D0I22I0VCHEBI:17500CHEBI:89281Cholest-5-en-3beta,7alpha-diolCholest-5-ene-3beta,7alpha-diol

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN013038
Npass
NPC128296
Tcmid
311689903
Sym Map
SMIT19246
Pub Chem
10772253477732
Tcmbank
TCMBANKIN049875
Etcm Ingredient
7alpha-Hydroxycholesterol
Itcmdb Generated
ITX-INGREDIENT-881F18748169

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1
Mol Wt
402.6630000000002
Smiles
C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])[C@@]([H])(O[H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([ H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@]34[H])C([H])([H])[C@@]1([H])O[H]
Mol Log P
6.359500000000009
Version
v1,v2
In Ch Ikey
OYXZMSRRJOYLLO-RVOWOUOISA-N
Suppress
0
Tcm Name
蟾酥
Tcm Name2
CHAN SU
Mol2 Path
/TCM_database/2003_3d_all/4006.mol2
Reference
2
Num Hdonors
2
Tcm Name En
Toad Skin Secretion Cake
Drug Likeness
0.525
Num Hacceptors
2
Isomeric Smiles
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C
Canonical Smiles
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C
Herb Alias Names
566-26-7Cholest-5-en-3beta,7alpha-diolCholest-5-ene-3beta,7alpha-diol7a-Hydroxy Cholesterol7-alpha-Hydroxycholesterol7alpha-hydroxy-cholesterol(3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diolCHEBI:1750095D0I22I0V
Molecular Weight
402.350
Molecular Weight
402.7 g/mol
Molecular Formula
C27H46O2
Molecular Formula
C28H48O2
Molecular Formula
C27H46O2
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.755
Quantitative Estimate Of Drug Likeness（Qed）
0.525