Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 106
- Core Entity Id
- 1046
- Source Entity Count
- 1
- Preferred Name
- 22,23-dihydroergosterol
- Name En
- Pubchem Id
- 5326970
- Smiles Canonical
- CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
- Molecular Formula
- C28H46O
- Molecular Weight
- 398.6750
- Inchikey
- ZKQRGSXITBHHPC-VVQHAZRASA-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/h9-10,18-20,22,24-26,29H,7-8,11-17H2,1-6H3/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1
- Isomeric Smiles
- C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.5548
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
22,23-Dihydroergosterol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
22,23-dihydroergosterol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
22,23-dihydroergosterol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
22,23-dihydroergosterol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
.delta.5,7-Ergostadienol
Role
alias
Source
itcmdb_public
Preferred
No
Name
.delta.5,7-Ergostadienol
Role
alias
Source
HERB_v2
Preferred
No
Name
22-dihydroergosterol
Role
alias
Source
HERB_v2
Preferred
No
Name
22-dihydroergosterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Ergostadienol
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Ergostadienol
Role
alias
Source
itcmdb_public
Preferred
No
Name
516-79-0
Role
alias
Source
HERB_v2
Preferred
No
Name
516-79-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AZW48AYG7C
Role
alias
Source
HERB_v2
Preferred
No
Name
AZW48AYG7C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydroergosterol
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydroergosterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergosta-5,7-dien-3beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Ergosta-5,7-dien-3beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Provitamin D4
Role
alias
Source
HERB_v2
Preferred
No
Name
Provitamin D4
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.delta.5,7-Ergostadienol22-dihydroergosterol5,7-Ergostadienol516-79-0AZW48AYG7CDihydroergosterolErgosta-5,7-dien-3beta-olProvitamin D4
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003609
Npass
NPC23562
Tcmid
25925
Pub Chem
5326970
Tcmbank
TCMBANKIN023630
Etcm Ingredient
22,23-Dihydroergosterol
Itcmdb Generated
ITX-INGREDIENT-4BA51B9AC1B6
Attributes
Merged source attributes and domain-specific metadata.
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/h9-10,18-20,22,24-26,29H,7-8,11-17H2,1-6H3/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1
Mol Wt
398.6750000000002
Smiles
CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
Mol Log P
7.55480000000001
In Ch Ikey
ZKQRGSXITBHHPC-VVQHAZRASA-N
Num Hdonors
1
Drug Likeness
0.506
Num Hacceptors
1
Isomeric Smiles
C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
Canonical Smiles
CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
Herb Alias Names
Ergosta-5,7-dien-3beta-ol516-79-0DihydroergosterolProvitamin D45,7-Ergostadienol22-dihydroergosterolAZW48AYG7C(3S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.delta.5,7-Ergostadienol
Molecular Weight
398.350
Molecular Weight
398.7 g/mol
Molecular Formula
C28H46O
Molecular Formula
C28H46O
Molecular Formula
C28H46O
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.699
Quantitative Estimate Of Drug Likeness（Qed）
0.506