IngredientID 30725

Prosaikogenin f

C36H58O8

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 30725
Core Entity Id: 37333
Source Entity Count: 1
Preferred Name: Prosaikogenin f
Name En
Pubchem Id: 21637633
Smiles Canonical: CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)O)O
Molecular Formula: C36H58O8
Molecular Weight: 618.8520
Inchikey: WSSVJIGMYVWUJL-WMYDXDAXSA-N
Inchi: InChI=1S/C36H58O8/c1-20-26(39)27(40)28(41)29(43-20)44-25-10-11-31(4)21(32(25,5)18-37)8-12-33(6)22(31)9-13-36-23-16-30(2,3)14-15-35(23,19-42-36)24(38)17-34(33,36)7/h9,13,20-29,37-41H,8,10-12,14-19H2,1-7H3/t20-,21-,22-,23-,24+,25+,26+,27+,28-,29+,31+,32+,33-,34+,35-,36+/m1/s1
Isomeric Smiles: C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O)O
Cas Id
Ob Score
Mol Logp: 3.9527
Num H Donors: 5
Num H Acceptors: 8
Num Rotatable Bonds: 3
Drug Likeness: 0.2380
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Prosaikogenin F

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Prosaikogenin F

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Prosaikogenin f

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Prosaikogenin f

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

竹叶柴胡

Role

TCM_name

Source

TCMBank

Preferred

Name

ZHU YE CHAI HU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Bambooleaf Thorowax

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-Hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

99365-20-5

Role

alias

Source

HERB_v2

Preferred

Name

99365-20-5

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040763730

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040763730

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL3542195

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL3542195

Role

alias

Source

HERB_v2

Preferred

Name

DA-66941

Role

alias

Source

itcmdb_public

Preferred

Name

DA-66941

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID001316977

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID001316977

Role

alias

Source

HERB_v2

Preferred

Name

XP172890

Role

alias

Source

HERB_v2

Preferred

Name

XP172890

Role

alias

Source

itcmdb_public

Preferred

Name

beta-D-Galactopyranoside, (3beta,4alpha,16beta)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

beta-D-Galactopyranoside, (3beta,4alpha,16beta)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-

Role

alias

Source

HERB_v2

Preferred

Name

Prosaikogenin G

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Prosaikogenin g

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

汶川柴胡

Role

TCM_name

Source

TCMBank

Preferred

Name

WEN CHUAN CHAI HU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Wenchuan Thorowax*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,5R,8R,9S,10R,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

99365-23-8

Role

alias

Source

HERB_v2

Preferred

Name

CS-0135154

Role

alias

Source

itcmdb_public

Preferred

Name

DA-57117

Role

alias

Source

itcmdb_public

Preferred

Name

G18297

Role

alias

Source

HERB_v2

Preferred

Name

HY-N7665

Role

alias

Source

itcmdb_public

Preferred

Name

MS-30770

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

竹叶柴胡ZHU YE CHAI HUBambooleaf Thorowax(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-Hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxane-3,4,5-triol99365-20-5AKOS040763730CHEMBL3542195DA-66941DTXSID001316977XP172890beta-D-Galactopyranoside, (3beta,4alpha,16beta)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-Prosaikogenin G汶川柴胡WEN CHUAN CHAI HUWenchuan Thorowax*(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,5R,8R,9S,10R,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxane-3,4,5-triol99365-23-8CS-0135154DA-57117G18297HY-N7665MS-30770

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN040868HBIN040869

Npass

NPC80210

Tcmid

1792717928

Pub Chem

21637633162642247

Tcmbank

TCMBANKIN026932TCMBANKIN012510TCMBANKIN060246

Etcm Ingredient

Prosaikogenin F

Itcmdb Generated

ITX-INGREDIENT-4BC5D4BA837BITX-INGREDIENT-8EB8C969B141ITX-INGREDIENT-4B84148900E2

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C36H58O8/c1-20-26(39)27(40)28(41)29(43-20)44-25-10-11-31(4)21(32(25,5)18-37)8-12-33(6)22(31)9-13-36-23-16-30(2,3)14-15-35(23,19-42-36)24(38)17-34(33,36)7/h9,13,20-29,37-41H,8,10-12,14-19H2,1-7H3/t20-,21-,22-,23-,24+,25+,26+,27+,28-,29+,31+,32+,33-,34+,35-,36+/m1/s1

Mol Wt

618.8520000000005

Smiles

CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)O)O

Mol Log P

3.952700000000005

In Ch Ikey

WSSVJIGMYVWUJL-WMYDXDAXSA-N

Tcm Name

竹叶柴胡

Tcm Name2

ZHU YE CHAI HU

Mol2 Path

/TCM_database/2007_3d_all/17941.mol2

Reference

660

Num Hdonors

Tcm Name En

Bambooleaf Thorowax

Drug Likeness

0.238

Num Hacceptors

Isomeric Smiles

C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O)O

Canonical Smiles

CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)O)O

Herb Alias Names

99365-20-5(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-Hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxane-3,4,5-triolbeta-D-Galactopyranoside, (3beta,4alpha,16beta)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-(2R,3R,4S,5R,6R)-2-(((1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracos-15-en-10-yl)oxy)-6-methyloxane-3,4,5-triolCHEMBL3542195DTXSID001316977AKOS040763730DA-66941XP172890

Molecular Weight

618.410

Molecular Formula

C36H58O8

Molecular Formula

C36H58O8

Molecular Formula

C36H58O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.874

Quantitative Estimate Of Drug Likeness（Qed）

0.238