ITCMDBv1
IngredientID 212

5,6-dihydroergosterol

C28H46O

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 7Ingredient: 1Target: 6Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
212
Core Entity Id
2114
Source Entity Count
1
Preferred Name
5,6-dihydroergosterol
Name En
Pubchem Id
13889661
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])\C([H])=C([H])\[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H ])([H])[H])C([H])([H])C2([H])[H])[C@@]23[H])C3=C([H])C4([H])[H])[C@@]4([H])C([H])([H])[C@@]1([H])O[H]
Molecular Formula
C28H46O
Molecular Weight
398.6750
Inchikey
QOXPZVASXWSKKU-SWNLHRSYSA-N
Inchi
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18-22,24-26,29H,9,11-17H2,1-6H3/b8-7+/t19-,20+,21?,22-,24+,25-,26-,27-,28+/m0/s1
Isomeric Smiles
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CC[C@@H](C4)O)C)C
Cas Id
Ob Score
43.5070
Mol Logp
7.4107
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
4
Drug Likeness
0.4890
Polar Surface Area
20.0000
Molecular Volume
321.0000
Alogp
7.0000

Names

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

Name
(22E,24R)-ergosta-7,22-dien-3beta-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(22E,24R)-ergosta-7,22-dien-3beta-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(22e,24r)-ergosta-7,22-dien-3beta-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(22e,24r)-ergosta-7,22-dien-3beta-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,6-Dihydroergosterol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,6-Dihydroergosterol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,6-Dihydroergosterol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,6-dihydroergosterol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,6-dihydroergosterol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ergosta-7,22-diene-3beta-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ergosta-7,22-diene-3beta-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
猪苓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
茶叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHA YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Tea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Polyporus umbellatus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(22E)-Ergosta-7,22-diene-3beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(22E)-Ergosta-7,22-diene-3beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(22e,24r)-ergosta-7,22-dien-3beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(22e,24r)-ergosta-7,22-dien-3beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
17608-76-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
17608-76-3
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6-Dihydroergosterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6-Dihydroergosterol
Role
alias
Source
HERB_v2
Preferred
No
Name
QOXPZVASXWSKKU-SWNLHRSYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
QOXPZVASXWSKKU-SWNLHRSYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL665861
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL665861
Role
alias
Source
itcmdb_public
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.利水消肿药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and swelling-dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Ergosta-7,22-Diene-3Β-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
ergosta-7,22-diene-3β-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(22E,24R)-Ergosta-7,22-Dien-3Β-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(22E,24R)-Ergosta-7,22-dien-3β-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(22E,24R)-ergosta-7,22-dien-3β-ol
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

(22E,24R)-ergosta-7,22-dien-3beta-olErgosta-7,22-diene-3beta-ol猪苓茶叶CHA YECommon TeaPolyporus umbellatus(22E)-Ergosta-7,22-diene-3beta-ol(3S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol17608-76-3QOXPZVASXWSKKU-SWNLHRSYSA-NSCHEMBL6658614.利水渗湿药(27-27)dampness-resolving medicinal1.利水消肿药(11-11)water-draining and swelling-dispersing medicinalErgosta-7,22-Diene-3Β-Ol(22E,24R)-Ergosta-7,22-Dien-3Β-Ol

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003717HBIN011133HBIN025536
Npass
NPC179625NPC260847
Tcmid
429545607
Tcmsp
MOL000798
Sym Map
SMIT03319SMIT15068SMIT19728
Pub Chem
1388966191691444
Tcmbank
TCMBANKIN010930TCMBANKIN052229TCMBANKIN011625TCMBANKIN059148
Etcm Ingredient
(22E,24R)-ergosta-7,22-dien-3beta-ol5,6-Dihydroergosterolergosta-7,22-diene-3β-ol(22E,24R)-Ergosta-7,22-dien-3β-ol
Itcmdb Generated
ITX-INGREDIENT-238D247D94D3ITX-INGREDIENT-3F5266B7329CITX-INGREDIENT-5EB04E61DA27ITX-INGREDIENT-EA08E4822282ITX-INGREDIENT-636BB51B4652ITX-INGREDIENT-02FA261CAD79ITX-INGREDIENT-2A7893AAA778

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
7
In Ch I
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18-22,24-26,29H,9,11-17H2,1-6H3/b8-7+/t19-,20+,21?,22-,24+,25-,26-,27-,28+/m0/s1
Mol Wt
398.6750000000002
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])\C([H])=C([H])\[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H ])([H])[H])C([H])([H])C2([H])[H])[C@@]23[H])C3=C([H])C4([H])[H])[C@@]4([H])C([H])([H])[C@@]1([H])O[H][C@@]1([H])(O[H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])\C([H])=C([H])\[C@]([H])(C([H])([H])[H])C([H])(C([ H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]23[H])C3=C([H])C4([H])[H])[C@]4([H])C1([H])[H]
37 Flag
37
C Count
28
Mol Log P
7.410700000000009
N Count
0
O Count
1
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
QOXPZVASXWSKKU-SWNLHRSYSA-N
Ob Score
43.507
Suppress
0
Tcm Name
猪苓茶叶
Tcm Name2
CHA YE
Mol2 Path
/TCM_database/2003_3d_all/2330.mol2/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/猪苓/structure/(22E,24R)-ergosta-7,22-dien-3beta-ol.mol2
Reference
6, 4603
Num Hdonors
1
Tcm Name En
Common TeaPolyporus umbellatus
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
1.利水消肿药(11-11)
Num H Donors
1
Drug Likeness
0.489
Num Hacceptors
1
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and swelling-dispersing medicinal
Isomeric Smiles
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CC[C@@H](C4)O)C)C
Molecule Weight
398.74
Num H Acceptors
1
Canonical Smiles
CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C
Herb Alias Names
(22E)-Ergosta-7,22-diene-3beta-ol17608-76-35,6-Dihydroergosterol(3S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-olSCHEMBL665861QOXPZVASXWSKKU-SWNLHRSYSA-N
Molecular Weight
398.350
Molecular Volume
321
Molecular Weight
399
Molecule Formula
C28H46O
Molecular Formula
C28H46O
Molecular Formula
C28H46O
Molecular Formula
C28H46O
Num Rotatable Bonds
4
Num Rotatable Bonds
4
Molecular Polar Surface Area
20
Fda Maximum Daily Dose (Fdamdd)
0.8910.947
Quantitative Estimate Of Drug Likeness（Qed）
0.489