Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 733
- Core Entity Id
- 4008
- Source Entity Count
- 1
- Preferred Name
- 24-dehydrocholesterol
- Name En
- Pubchem Id
- 439577
- Smiles Canonical
- CC(CCC=C(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
- Molecular Formula
- C27H44O
- Molecular Weight
- 384.6480
- Inchikey
- AVSXSVCZWQODGV-DPAQBDIFSA-N
- Inchi
- InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
- Isomeric Smiles
- C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
- Cas Id
- 313-04-2
- Ob Score
- 13.2327
- Mol Logp
- 7.3088
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
24-Dehydrocholesterol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
24-Dehydrocholesterol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
24-Dehydrocholesterol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
24-Dehydrocholesterol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
24-dehydrocholesterol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
24-dehydrocholesterol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhex-4-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
313-04-2
Role
alias
Source
HERB_v2
Preferred
No
Name
313-04-2
Role
alias
Source
TCMBank
Preferred
No
Name
313-04-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta-Hydroxy-5,24-cholestadiene
Role
alias
Source
TCMBank
Preferred
No
Name
3beta-cholesta-5,24-dien-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
5,24-Cholestadien-3beta-ol
Role
alias
Source
TCMBank
Preferred
No
Name
C01802
Role
alias
Source
TCMBank
Preferred
No
Name
C27H44O
Role
alias
Source
HERB_v2
Preferred
No
Name
C27H44O
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:17737
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:17737
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17737
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cholesta-5,24-dien-3beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Cholesta-5,24-dien-3beta-ol
Role
alias
Source
TCMBank
Preferred
No
Name
Cholesta-5,24-dien-3beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
D6513_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
DESMOSTEROL
Role
alias
Source
HERB_v2
Preferred
No
Name
DESMOSTEROL
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMST01010016
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 226126
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 226126
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-ANP93865R8
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-ANP93865R8
Role
alias
Source
itcmdb_public
Preferred
No
Name
cholest-5,24-dien-3beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
cholest-5,24-dien-3beta-ol
Role
alias
Source
TCMBank
Preferred
No
Name
cholest-5,24-dien-3beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
desmesterol
Role
alias
Source
HERB_v2
Preferred
No
Name
desmesterol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhex-4-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol313-04-23beta-Hydroxy-5,24-cholestadiene3beta-cholesta-5,24-dien-3-ol5,24-Cholestadien-3beta-olC01802C27H44OCHEBI:17737Cholesta-5,24-dien-3beta-olD6513_SIGMADESMOSTEROLLMST01010016NSC 226126UNII-ANP93865R8cholest-5,24-dien-3beta-oldesmesterol
Cross References
Trusted external identifiers retained for this final record.
Cas
313-04-2
Herb
HBIN004305
Npass
NPC22105
Tcmsp
MOL012955
Sym Map
SMIT13670
Pub Chem
439577
Tcmbank
TCMBANKIN015559
Etcm Ingredient
24-Dehydrocholesterol
Itcmdb Generated
ITX-INGREDIENT-A3640C3939FB
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
Mol Wt
384.6480000000001
Cas Id
313-04-2
Smiles
CC(CCC=C(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
Mol Log P
7.308800000000009
Version
v1,v2
In Ch Ikey
AVSXSVCZWQODGV-DPAQBDIFSA-N
Ob Score
13.2327467213.23274713.233
Suppress
0
Num Hdonors
1
Drug Likeness
0.504
Num Hacceptors
1
Isomeric Smiles
C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
Molecule Weight
384.71
Canonical Smiles
CC(CCC=C(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
Herb Alias Names
DESMOSTEROL313-04-2desmesterolcholest-5,24-dien-3beta-olCholesta-5,24-dien-3beta-olCHEBI:17737NSC 226126UNII-ANP93865R8C27H44O
Molecular Weight
384.340
Molecular Weight
384.64
Molecular Formula
C27H44O
Molecular Formula
C27H44O
Molecular Formula
C27H44O
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.735
Quantitative Estimate Of Drug Likeness（Qed）
0.504