ITCMDBv1
IngredientID 19329

Fomitoside e

C37H58O9

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19329
Core Entity Id
24663
Source Entity Count
1
Preferred Name
Fomitoside e
Name En
Pubchem Id
11158025
Smiles Canonical
CC(=O)OC1CCC2(C(C1(C)C)CCC3=C2CCC4(C3(CCC4C(CC=CC(C)(C)O)C(=O)OC5C(C(C(CO5)O)O)O)C)C)C
Molecular Formula
C37H58O9
Molecular Weight
646.8620
Inchikey
SZJHDEBBAHZWAS-JYUDEBFNSA-N
Inchi
InChI=1S/C37H58O9/c1-21(38)45-28-15-17-35(6)24-14-19-36(7)23(13-18-37(36,8)25(24)11-12-27(35)34(28,4)5)22(10-9-16-33(2,3)43)31(42)46-32-30(41)29(40)26(39)20-44-32/h9,16,22-23,26-30,32,39-41,43H,10-15,17-20H2,1-8H3/b16-9+/t22-,23-,26-,27+,28-,29+,30-,32+,35-,36-,37+/m1/s1
Isomeric Smiles
CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CCC3=C2CC[C@]4([C@]3(CC[C@@H]4[C@@H](C/C=C/C(C)(C)O)C(=O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)C)C)C
Cas Id
Ob Score
Mol Logp
4.9830
Num H Donors
4
Num H Acceptors
9
Num Rotatable Bonds
7
Drug Likeness
0.2220
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Fomitoside E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Fomitoside e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fomitoside e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
红缘层孔菌
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG YUAN CENG KONG JUN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Red Belt Polypore
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl) (E,2R)-2-((3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-6-hydroxy-6-methylhept-4-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5R)-2,4,5-Trihydroxyoxan-3-yl (2R,4E)-2-((2S,5R,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)-6-hydroxy-6-methylhept-4-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5R)-2,4,5-Trihydroxyoxan-3-yl (2R,4E)-2-((2S,5R,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)-6-hydroxy-6-methylhept-4-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1-O-[(3alpha,23E)-3-acetoxy-25-hydroxy-21-oxolanosta-8,23-dien-21-yl]-beta-D-xylopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
1-O-[(3alpha,23E)-3-acetoxy-25-hydroxy-21-oxolanosta-8,23-dien-21-yl]-beta-D-xylopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
25-hydroxy-3alpha-acetoxylanost-8,23-dien-21-oicacid 21-O-beta-D-xylopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
25-hydroxy-3alpha-acetoxylanost-8,23-dien-21-oicacid 21-O-beta-D-xylopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65903
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65903
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL447689
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL447689
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (E,2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylhept-4-enoate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

红缘层孔菌HONG YUAN CENG KONG JUNRed Belt Polypore((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl) (E,2R)-2-((3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-6-hydroxy-6-methylhept-4-enoate(2R,3R,4S,5R)-2,4,5-Trihydroxyoxan-3-yl (2R,4E)-2-((2S,5R,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)-6-hydroxy-6-methylhept-4-enoic acid1-O-[(3alpha,23E)-3-acetoxy-25-hydroxy-21-oxolanosta-8,23-dien-21-yl]-beta-D-xylopyranose25-hydroxy-3alpha-acetoxylanost-8,23-dien-21-oicacid 21-O-beta-D-xylopyranosideCHEBI:65903CHEMBL447689[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (E,2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylhept-4-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN026647
Npass
NPC220293
Tcmid
7869
Pub Chem
11158025
Tcmbank
TCMBANKIN042287

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C37H58O9/c1-21(38)45-28-15-17-35(6)24-14-19-36(7)23(13-18-37(36,8)25(24)11-12-27(35)34(28,4)5)22(10-9-16-33(2,3)43)31(42)46-32-30(41)29(40)26(39)20-44-32/h9,16,22-23,26-30,32,39-41,43H,10-15,17-20H2,1-8H3/b16-9+/t22-,23-,26-,27+,28-,29+,30-,32+,35-,36-,37+/m1/s1
Mol Wt
646.8620000000003
Mol Log P
4.983000000000007
In Ch Ikey
SZJHDEBBAHZWAS-JYUDEBFNSA-N
Tcm Name
红缘层孔菌
Tcm Name2
HONG YUAN CENG KONG JUN
Mol2 Path
/TCM_database/2007_3d_all/07870.mol2
Reference
4798
Num Hdonors
4
Tcm Name En
Red Belt Polypore
Drug Likeness
0.222
Num Hacceptors
9
Isomeric Smiles
CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CCC3=C2CC[C@]4([C@]3(CC[C@@H]4[C@@H](C/C=C/C(C)(C)O)C(=O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)C)C)C
Canonical Smiles
CC(=O)OC1CCC2(C(C1(C)C)CCC3=C2CCC4(C3(CCC4C(CC=CC(C)(C)O)C(=O)OC5C(C(C(CO5)O)O)O)C)C)C
Herb Alias Names
CHEBI:65903CHEMBL4476891-O-[(3alpha,23E)-3-acetoxy-25-hydroxy-21-oxolanosta-8,23-dien-21-yl]-beta-D-xylopyranose25-hydroxy-3alpha-acetoxylanost-8,23-dien-21-oicacid 21-O-beta-D-xylopyranoside[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (E,2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylhept-4-enoate((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl) (E,2R)-2-((3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-6-hydroxy-6-methylhept-4-enoate(2R,3R,4S,5R)-2,4,5-Trihydroxyoxan-3-yl (2R,4E)-2-((2S,5R,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)-6-hydroxy-6-methylhept-4-enoic acid(2R,3R,4S,5R)-2,4,5-Trihydroxyoxan-3-yl (2R,4E)-2-[(2S,5R,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-6-hydroxy-6-methylhept-4-enoic acid1-O-((3alpha,23E)-3-acetoxy-25-hydroxy-21-oxolanosta-8,23-dien-21-yl)-beta-D-xylopyranose
Molecular Weight
646.8 g/mol
Molecular Formula
C37H58O9
Num Rotatable Bonds
7