IngredientID 19330

Fomitoside f

C37H58O8

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19330
Core Entity Id: 24664
Source Entity Count: 1
Preferred Name: Fomitoside f
Name En
Pubchem Id: 11377137
Smiles Canonical: CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C(=O)OC5C(C(C(CO5)O)O)O)C
Molecular Formula: C37H58O8
Molecular Weight: 630.8630
Inchikey: NLXRBHRYKXMKNJ-UHWFYCGOSA-N
Inchi: InChI=1S/C37H58O8/c1-21(2)10-9-11-23(32(42)45-33-31(41)30(40)27(39)20-43-33)24-14-18-37(8)26-12-13-28-34(4,5)29(44-22(3)38)16-17-35(28,6)25(26)15-19-36(24,37)7/h10,23-24,27-31,33,39-41H,9,11-20H2,1-8H3/t23-,24-,27-,28+,29-,30+,31-,33+,35-,36-,37+/m1/s1
Isomeric Smiles: CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)C
Cas Id
Ob Score
Mol Logp: 6.0122
Num H Donors: 3
Num H Acceptors: 8
Num Rotatable Bonds: 7
Drug Likeness: 0.2310
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Fomitoside f

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Fomitoside f

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

fomitoside f

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,3R,4S,5R)-2,4,5-Trihydroxyoxan-3-yl (2R)-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-methylhept-5-enoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3R,4S,5R)-2,4,5-Trihydroxyoxan-3-yl (2R)-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-methylhept-5-enoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

1-O-[(3alpha)-3-acetoxy-21-oxolanosta-8,24-dien-21-yl]-beta-D-xylopyranose

Role

alias

Source

itcmdb_public

Preferred

Name

1-O-[(3alpha)-3-acetoxy-21-oxolanosta-8,24-dien-21-yl]-beta-D-xylopyranose

Role

alias

Source

HERB_v2

Preferred

Name

3alpha-acetoxylanosta-8,24-dien-21-oic acid 21-O-beta-D-xylopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

3alpha-acetoxylanosta-8,24-dien-21-oic acid 21-O-beta-D-xylopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:65904

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:65904

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL506367

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL506367

Role

alias

Source

HERB_v2

Preferred

Name

[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (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-methylhept-5-enoate

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl) (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-methylhept-5-enoate(2R,3R,4S,5R)-2,4,5-Trihydroxyoxan-3-yl (2R)-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-methylhept-5-enoic acid1-O-[(3alpha)-3-acetoxy-21-oxolanosta-8,24-dien-21-yl]-beta-D-xylopyranose3alpha-acetoxylanosta-8,24-dien-21-oic acid 21-O-beta-D-xylopyranosideCHEBI:65904CHEMBL506367[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (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-methylhept-5-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN026648

Npass

NPC265655

Tcmid

78657870

Pub Chem

11377137

Tcmbank

TCMBANKIN044478TCMBANKIN058886

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C37H58O8/c1-21(2)10-9-11-23(32(42)45-33-31(41)30(40)27(39)20-43-33)24-14-18-37(8)26-12-13-28-34(4,5)29(44-22(3)38)16-17-35(28,6)25(26)15-19-36(24,37)7/h10,23-24,27-31,33,39-41H,9,11-20H2,1-8H3/t23-,24-,27-,28+,29-,30+,31-,33+,35-,36-,37+/m1/s1

Mol Wt

630.8630000000005

Smiles

CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C(=O)OC5C(C(C(CO5)O)O)O)C

Mol Log P

6.012200000000008

In Ch Ikey

NLXRBHRYKXMKNJ-UHWFYCGOSA-N

Mol2 Path

/TCM_database/2007_3d_all/07871.mol2

Reference

4798

Num Hdonors

Drug Likeness

0.231

Num Hacceptors

Isomeric Smiles

CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)C

Canonical Smiles

CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C(=O)OC5C(C(C(CO5)O)O)O)C

Herb Alias Names

CHEBI:65904CHEMBL5063673alpha-acetoxylanosta-8,24-dien-21-oic acid 21-O-beta-D-xylopyranoside1-O-[(3alpha)-3-acetoxy-21-oxolanosta-8,24-dien-21-yl]-beta-D-xylopyranose[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (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-methylhept-5-enoate1-O-((3alpha)-3-acetoxy-21-oxolanosta-8,24-dien-21-yl)-beta-D-xylopyranose((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl) (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-methylhept-5-enoate(2R,3R,4S,5R)-2,4,5-Trihydroxyoxan-3-yl (2R)-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-methylhept-5-enoic acid(2R,3R,4S,5R)-2,4,5-Trihydroxyoxan-3-yl (2R)-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-methylhept-5-enoic acid

Molecular Weight

630.8 g/mol

Molecular Formula

C37H58O8

Molecular Formula

C37H58O8

Num Rotatable Bonds