ITCMDBv1
IngredientID 32550

Sapelin a

C30H50O4

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32550
Core Entity Id
39370
Source Entity Count
1
Preferred Name
Sapelin a
Name En
Pubchem Id
441684
Smiles Canonical
CC1(C(CCC2(C1CC=C3C2CCC4(C3(CCC4C5CC(C(OC5)C(C)(C)O)O)C)C)C)O)C
Molecular Formula
C30H50O4
Molecular Weight
474.7260
Inchikey
YHJGJKRPDMVIKU-YXSNRNNOSA-N
Inchi
InChI=1S/C30H50O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)32)11-15-29(6)19(10-14-30(21,29)7)18-16-22(31)25(34-17-18)27(3,4)33/h8,18-20,22-25,31-33H,9-17H2,1-7H3/t18-,19+,20+,22-,23+,24-,25-,28-,29+,30-/m1/s1
Isomeric Smiles
C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)[C@]1(CC[C@H]2[C@@H]5C[C@H]([C@@H](OC5)C(C)(C)O)O)C
Cas Id
Ob Score
Mol Logp
5.4894
Num H Donors
3
Num H Acceptors
4
Num Rotatable Bonds
2
Drug Likeness
0.4630
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Sapelin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sapelin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sapelin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sapelin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
沙比利
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Entandrophragma cylindricum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(2R,3R,5S)-5-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-hydroxypropan-2-yl)oxan-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,5S)-5-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-hydroxypropan-2-yl)oxan-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
26790-93-2
Role
alias
Source
HERB_v2
Preferred
No
Name
26790-93-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040753923
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040753923
Role
alias
Source
HERB_v2
Preferred
No
Name
C08634
Role
alias
Source
HERB_v2
Preferred
No
Name
C08634
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9025
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9025
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701165115
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701165115
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-270046
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-270046
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108219
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108219
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZFV6F6BQ67
Role
alias
Source
HERB_v2
Preferred
No
Name
ZFV6F6BQ67
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

沙比利Entandrophragma cylindricum(2R,3R,5S)-5-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-hydroxypropan-2-yl)oxan-3-ol26790-93-2AKOS040753923C08634CHEBI:9025DTXSID701165115NSC-270046Q27108219ZFV6F6BQ67

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN043080
Npass
NPC2020
Tcmid
19300
Pub Chem
441684
Tcmbank
TCMBANKIN042261
Etcm Ingredient
Sapelin A
Itcmdb Generated
ITX-INGREDIENT-60C874E038E8

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H50O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)32)11-15-29(6)19(10-14-30(21,29)7)18-16-22(31)25(34-17-18)27(3,4)33/h8,18-20,22-25,31-33H,9-17H2,1-7H3/t18-,19+,20+,22-,23+,24-,25-,28-,29+,30-/m1/s1
Mol Wt
474.7260000000003
Mol Log P
5.489400000000007
In Ch Ikey
YHJGJKRPDMVIKU-YXSNRNNOSA-N
Tcm Name
沙比利
Tcm Name2
Entandrophragma cylindricum
Mol2 Path
/TCM_database/2007_3d_all/19315.mol2
Reference
658
Num Hdonors
3
Drug Likeness
0.463
Num Hacceptors
4
Isomeric Smiles
C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)[C@]1(CC[C@H]2[C@@H]5C[C@H]([C@@H](OC5)C(C)(C)O)O)C
Canonical Smiles
CC1(C(CCC2(C1CC=C3C2CCC4(C3(CCC4C5CC(C(OC5)C(C)(C)O)O)C)C)C)O)C
Herb Alias Names
26790-93-2NSC-270046(2R,3R,5S)-5-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-hydroxypropan-2-yl)oxan-3-olC08634ZFV6F6BQ67CHEBI:9025DTXSID701165115AKOS040753923Q27108219
Molecular Weight
474.370
Molecular Weight
474.7 g/mol
Molecular Formula
C30H50O4
Molecular Formula
C30H50O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.804
Quantitative Estimate Of Drug Likeness（Qed）
0.463