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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 996
- Core Entity Id
- 4302
- Source Entity Count
- 1
- Preferred Name
- 25-anhydroalisol a 11-acetate
- Name En
- Pubchem Id
- 5318945
- Smiles Canonical
- CC(CC(C(C(=C)C)O)O)C1=C2CC(C3C4(CCC(=O)C(C4CCC3(C2(CC1)C)C)(C)C)C)OC(=O)C
- Molecular Formula
- C32H50O5
- Molecular Weight
- 514.7470
- Inchikey
- NEZWSGYJWODBOY-YFKXNZDYSA-N
- Inchi
- InChI=1S/C32H50O5/c1-18(2)27(36)23(34)16-19(3)21-10-14-31(8)22(21)17-24(37-20(4)33)28-30(7)13-12-26(35)29(5,6)25(30)11-15-32(28,31)9/h19,23-25,27-28,34,36H,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)O)O)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C(C4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)OC(=O)C
- 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 11-Acetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
25-Anhydroalisol A 11-Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
25-Anhydroalisol A 11-acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
25-Anhydroalisol A 11-acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
25-anhydroalisol a 11-acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
25-anhydroalisol a 11-acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
泽泻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZE XIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Oriental Waterplantain
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
AC1NSXHG
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSXHG
Role
alias
Source
TCMBank
Preferred
No
Name
[(8S,9S,10S,11S,14R)-17-[(2R,4S,5S)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] acetate
Role
alias
Source
SymMap_v2
Preferred
No
Name
[(8S,9S,10S,11S,14R)-17-[(2R,4S,5S)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] acetate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
泽泻ZE XIEOriental WaterplantainAC1NSXHG[(8S,9S,10S,11S,14R)-17-[(2R,4S,5S)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004599
Npass
NPC10706
Tcmid
1257
Sym Map
SMIT14309
Pub Chem
5318945
Tcmbank
TCMBANKIN047833
Etcm Ingredient
25-Anhydroalisol A 11-acetate
Itcmdb Generated
ITX-INGREDIENT-28DA7C3AA79C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C32H50O5/c1-18(2)27(36)23(34)16-19(3)21-10-14-31(8)22(21)17-24(37-20(4)33)28-30(7)13-12-26(35)29(5,6)25(30)11-15-32(28,31)9/h19,23-25,27-28,34,36H,1,10-17H2,2-9H3/t19-,23+,24+,25?,27+,28+,30+,31+,32+/m1/s1
Mol Wt
514.7470000000004
Mol Log P
6.170500000000007
Version
v1,v2
In Ch Ikey
NEZWSGYJWODBOY-YFKXNZDYSA-N
Suppress
0
Tcm Name
泽泻
Tcm Name2
ZE XIE
Mol2 Path
/TCM_database/2007_3d_all/01257.mol2
Reference
2202
Num Hdonors
2
Tcm Name En
Oriental Waterplantain
Drug Likeness
0.327
Num Hacceptors
5
Isomeric Smiles
C[C@H](C[C@@H]([C@H](C(=C)C)O)O)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C(C4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)OC(=O)C
Canonical Smiles
CC(CC(C(C(=C)C)O)O)C1=C2CC(C3C4(CCC(=O)C(C4CCC3(C2(CC1)C)C)(C)C)C)OC(=O)C
Molecular Weight
514.370
Molecule Formula
C32H50O5
Molecular Formula
C32H50O5
Molecular Formula
C32H50O5
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.823
Quantitative Estimate Of Drug Likeness（Qed）
0.327