Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 5Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 939
- Core Entity Id
- 4238
- Source Entity Count
- 1
- Preferred Name
- (24s)-ethylcholesta-5,22,25-trans-3beta-ol
- Name En
- Pubchem Id
- 102003014
- Smiles Canonical
- CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(=C)C
- Molecular Formula
- C29H46O
- Molecular Weight
- 410.6860
- Inchikey
- ZTJFINKUHDHOSM-JIDZOMRESA-N
- Inchi
- InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,20-21,23-27,30H,2,7,11-18H2,1,3-6H3/b9-8+/t20-,21+,23+,24-,25-,26+,27+,28+,29-/m1/s1
- Isomeric Smiles
- CC[C@@H](/C=C/[C@@H](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)C(=C)C
- Cas Id
- Ob Score
- 46.9116
- Mol Logp
- 7.7209
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(24S)-Ethylcholesta-5,22,25-Trans-3Beta-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(24S)-Ethylcholesta-5,22,25-trans-3beta-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(24S)-Ethylcholesta-5,22,25-trans-3beta-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(24s)-ethylcholesta-5,22,25-trans-3beta-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(24s)-ethylcholesta-5,22,25-trans-3beta-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(24s)-ethylcholesta-5,22,25-trans-3beta-ol
Role
alias
Source
TCMBank
Preferred
No
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004537
Tcmid
25748
Tcmsp
MOL009855
Sym Map
SMIT10937
Pub Chem
102003014
Tcmbank
TCMBANKIN016587
Etcm Ingredient
(24S)-Ethylcholesta-5,22,25-trans-3beta-ol
Itcmdb Generated
ITX-INGREDIENT-5DBFBAC93D0F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,20-21,23-27,30H,2,7,11-18H2,1,3-6H3/b9-8+/t20-,21+,23+,24-,25-,26+,27+,28+,29-/m1/s1
Mol Wt
410.6860000000003
Smiles
CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(=C)C
Mol Log P
7.720900000000009
Version
v1,v2
In Ch Ikey
ZTJFINKUHDHOSM-JIDZOMRESA-N
Ob Score
46.91157346.9115734846.912
Suppress
0
Num Hdonors
1
Drug Likeness
0.46
Num Hacceptors
1
Isomeric Smiles
CC[C@@H](/C=C/[C@@H](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)C(=C)C
Molecule Weight
410.75
Canonical Smiles
CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(=C)C
Molecular Weight
410.350
Molecular Weight
410.75
Molecular Formula
C29H46O
Molecular Formula
C29H46O
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.986
Quantitative Estimate Of Drug Likeness（Qed）
0.460