Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 5Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3944
- Core Entity Id
- 7571
- Source Entity Count
- 1
- Preferred Name
- 3beta,20(r),5-alkenyl-stigmastol
- Name En
- Pubchem Id
- 7067828
- Smiles Canonical
- CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
- Molecular Formula
- C29H50O
- Molecular Weight
- 414.7180
- Inchikey
- KZJWDPNRJALLNS-OSBPDXFISA-N
- Inchi
- InChI=1S/C29H50O/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/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23+,24+,25-,26+,27-,28+,29-/m1/s1
- Isomeric Smiles
- CC[C@@H](CC[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
- 36.9139
- Mol Logp
- 8.0248
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3Beta,20(R),5-Alkenyl-Stigmastol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3Beta,20(R),5-Alkenyl-Stigmastol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3beta,20(R),5-alkenyl-stigmastol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3beta,20(r),5-alkenyl-stigmastol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3beta,20(r),5-alkenyl-stigmastol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phytosterol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
phytosterol
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Phytosterol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008051HBIN039808
Tcmsp
MOL009524MOL001532
Sym Map
SMIT10644SMIT03933
Pub Chem
706782812303666
Tcmbank
TCMBANKIN003305TCMBANKIN026167
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C29H50O/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/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23+,24+,25-,26+,27-,28+,29-/m1/s1
Mol Wt
414.7180000000002
Mol Log P
8.02480000000001
Version
v1,v2
In Ch Ikey
KZJWDPNRJALLNS-OSBPDXFISA-N
Ob Score
36.9139058336.91390636.914
Suppress
0
Num Hdonors
1
Drug Likeness
0.436
Num Hacceptors
1
Isomeric Smiles
CC[C@@H](CC[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
414.79
Canonical Smiles
CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
Molecular Weight
414.79
Molecular Formula
C29H50O
Num Rotatable Bonds
6