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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 997
- Core Entity Id
- 4304
- Source Entity Count
- 1
- Preferred Name
- 25-anhydroalisol a 24-acetate
- Name En
- Pubchem Id
- 5318952
- Smiles Canonical
- CC(CC(C(C(=C)C)OC(=O)C)O)C1=C2CC(C3C4(CCC(=O)C(C4CCC3(C2(CC1)C)C)(C)C)C)O
- Molecular Formula
- C32H50O5
- Molecular Weight
- 514.7470
- Inchikey
- LGZXTURDZOJPFI-YFKXNZDYSA-N
- Inchi
- InChI=1S/C32H50O5/c1-18(2)27(37-20(4)33)23(34)16-19(3)21-10-14-31(8)22(21)17-24(35)28-30(7)13-12-26(36)29(5,6)25(30)11-15-32(28,31)9/h19,23-25,27-28,34-35H,1,10-17H2,2-9H3/t19-,23+,24+,25?,27+,28+,30+,31+,32+/m1/s1
- Isomeric Smiles
- C[C@H](C[C@@H]([C@H](C(=C)C)OC(=O)C)O)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C(C4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 6.1705
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
25-Anhydroalisol A 24-Acetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
25-Anhydroalisol A 24-Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
25-Anhydroalisol A 24-acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
25-anhydroalisol a 24-acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
25-anhydroalisol a 24-acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
25-anhydroalisol a 24-acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
AC1NSXHM
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSXHM
Role
alias
Source
TCMBank
Preferred
No
Name
[(3S,4S,6R)-4-hydroxy-6-[(8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-1-en-3-yl] acetate
Role
alias
Source
SymMap_v2
Preferred
No
Name
[(3S,4S,6R)-4-hydroxy-6-[(8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-1-en-3-yl] acetate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AC1NSXHM[(3S,4S,6R)-4-hydroxy-6-[(8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-1-en-3-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004600
Npass
NPC305732
Tcmid
1258
Sym Map
SMIT14310
Pub Chem
5318952
Tcmbank
TCMBANKIN048412
Etcm Ingredient
25-Anhydroalisol A 24-acetate
Itcmdb Generated
ITX-INGREDIENT-4F1E509F23C6
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C32H50O5/c1-18(2)27(37-20(4)33)23(34)16-19(3)21-10-14-31(8)22(21)17-24(35)28-30(7)13-12-26(36)29(5,6)25(30)11-15-32(28,31)9/h19,23-25,27-28,34-35H,1,10-17H2,2-9H3/t19-,23+,24+,25?,27+,28+,30+,31+,32+/m1/s1
Mol Wt
514.7470000000005
Smiles
CC(CC(C(C(=C)C)OC(=O)C)O)C1=C2CC(C3C4(CCC(=O)C(C4CCC3(C2(CC1)C)C)(C)C)C)O
Mol Log P
6.170500000000008
Version
v1,v2
In Ch Ikey
LGZXTURDZOJPFI-YFKXNZDYSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/01258.mol2
Reference
2202
Num Hdonors
2
Drug Likeness
0.327
Num Hacceptors
5
Isomeric Smiles
C[C@H](C[C@@H]([C@H](C(=C)C)OC(=O)C)O)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C(C4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)O
Canonical Smiles
CC(CC(C(C(=C)C)OC(=O)C)O)C1=C2CC(C3C4(CCC(=O)C(C4CCC3(C2(CC1)C)C)(C)C)C)O
Molecular Weight
514.370
Molecule Formula
C32H50O5
Molecular Formula
C32H50O5
Molecular Formula
C32H50O5
Molecular Formula
C32H50O5
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.843
Quantitative Estimate Of Drug Likeness（Qed）
0.327