IngredientID 23812

Kirenol

C20H34O4

Relationship Network

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Herb: 6Ingredient: 1Reference: 3Target: 12Links: 21

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 23812
Core Entity Id: 29652
Source Entity Count: 1
Preferred Name: Kirenol
Name En
Pubchem Id: 15736732
Smiles Canonical: [C@]1([H])(O[H])C([H])([H])[C@@](C([H])([H])[H])([C@]2([H])C(=C([H])[C@]([C@]([H])(C([H])([H])O[H])O[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C3([H])[H])[C@@]3([H])[C@@](C([H])([H])O[H])(C( [H])([H])[H])C1([H])[H]
Molecular Formula: C20H34O4
Molecular Weight: 338.4880
Inchikey: NRYNTARIOIRWAB-JPDRSCFKSA-N
Inchi: InChI=1S/C20H34O4/c1-18(17(24)11-21)7-6-15-13(8-18)4-5-16-19(2,12-22)9-14(23)10-20(15,16)3/h8,14-17,21-24H,4-7,9-12H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+/m1/s1
Isomeric Smiles: C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(C[C@@H](C[C@@]3(C)CO)O)C)[C@H](CO)O
Cas Id: 52659-56-0
Ob Score: 23.1761
Mol Logp: 2.2519
Num H Donors: 4
Num H Acceptors: 4
Num Rotatable Bonds: 3
Drug Likeness: 0.5950
Polar Surface Area: 81.0000
Molecular Volume: 253.0000
Alogp: 2.0000

Names

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

Name

Kirenol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Kirenol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Kirenol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Kirenol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Kirenol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

豨莶草

Role

TCM_name

Source

TCMBank

Preferred

Name

腺梗豨莶 Siegesbeckia pubescens

Role

TCM_name2

Source

TCMBank

Preferred

Name

Siegesbeckia herb

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R)-1-((2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethane-1,2-diol

Role

alias

Source

itcmdb_public

Preferred

Name

(1R)-1-[(2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol

Role

alias

Source

HERB_v2

Preferred

Name

(R)-1-((2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl)ethane-1,2-diol

Role

alias

Source

HERB_v2

Preferred

Name

(R)-1-((2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl)ethane-1,2-diol

Role

alias

Source

itcmdb_public

Preferred

Name

52659-56-0

Role

alias

Source

HERB_v2

Preferred

Name

52659-56-0

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:192213

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:192213

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1089731

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1089731

Role

alias

Source

HERB_v2

Preferred

Name

Kirenol 100 microg/mL in Acetonitrile

Role

alias

Source

HERB_v2

Preferred

Name

Kirenol 100 microg/mL in Acetonitrile

Role

alias

Source

itcmdb_public

Preferred

Name

MFCD00210519

Role

alias

Source

HERB_v2

Preferred

Name

MFCD00210519

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL19051009

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL19051009

Role

alias

Source

itcmdb_public

Preferred

Name

15.祛风湿药(23-26)

Role

level1_name

Source

TCMBank

Preferred

Name

wind-dampness dispelling medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.祛风湿清热药(5-8)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-dampness dispelling and heat clearing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

豨莶草腺梗豨莶 Siegesbeckia pubescensSiegesbeckia herb(1R)-1-((2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethane-1,2-diol(1R)-1-[(2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol(R)-1-((2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl)ethane-1,2-diol52659-56-0CHEBI:192213CHEMBL1089731Kirenol 100 microg/mL in AcetonitrileMFCD00210519SCHEMBL1905100915.祛风湿药(23-26)wind-dampness dispelling medicinal2.祛风湿清热药(5-8)wind-dampness dispelling and heat clearing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

52659-56-0

Herb

HBIN032200

Npass

NPC274079

Tcmid

12226

Tcmsp

MOL000144MOL004182

Sym Map

SMIT02809SMIT06145

Pub Chem

15736732

Tcmbank

TCMBANKIN046838

Etcm Ingredient

Kirenol

Itcmdb Generated

ITX-INGREDIENT-9E8F7064FDF3ITX-INGREDIENT-B91C3E929BCD

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C20H34O4/c1-18(17(24)11-21)7-6-15-13(8-18)4-5-16-19(2,12-22)9-14(23)10-20(15,16)3/h8,14-17,21-24H,4-7,9-12H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+/m1/s1

Mol Wt

338.4880000000001

Cas Id

52659-56-0

Smiles

[C@]1([H])(O[H])C([H])([H])[C@@](C([H])([H])[H])([C@]2([H])C(=C([H])[C@]([C@]([H])(C([H])([H])O[H])O[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C3([H])[H])[C@@]3([H])[C@@](C([H])([H])O[H])(C( [H])([H])[H])C1([H])[H]

37 Flag

C Count

Mol Log P

2.251900000000002

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

NRYNTARIOIRWAB-JPDRSCFKSA-N

Ob Score

23.17608123.176081;28.37722999

Suppress

Tcm Name

豨莶草

Tcm Name2

腺梗豨莶 Siegesbeckia pubescens

Mol2 Path

/TCM_database/15.祛风湿药(23-26)/2.祛风湿清热药(5-8)/豨莶草/腺梗豨莶 Siegesbeckia pubescens/3D/Kirenol.mol2

Num Hdonors

Tcm Name En

Siegesbeckia herb

Level1 Name

15.祛风湿药(23-26)

Level2 Name

2.祛风湿清热药(5-8)

Num H Donors

Drug Likeness

0.595

Num Hacceptors

Level1 Name En

wind-dampness dispelling medicinal

Level2 Name En

wind-dampness dispelling and heat clearing medicinal

Isomeric Smiles

C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(C[C@@H](C[C@@]3(C)CO)O)C)[C@H](CO)O

Molecule Weight

352.57

Num H Acceptors

Canonical Smiles

CC1(CCC2C(=C1)CCC3C2(CC(CC3(C)CO)O)C)C(CO)O

Herb Alias Names

52659-56-0(1R)-1-[(2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diolKirenol 100 microg/mL in Acetonitrile(R)-1-((2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl)ethane-1,2-diol(1R)-1-((2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethane-1,2-diolMFCD00210519CHEMBL1089731SCHEMBL19051009CHEBI:192213

Molecular Weight

338.250

Molecular Volume

253

Molecular Weight

338

Molecular Formula

C20H34O4

Molecular Formula

C20H34O4

Molecular Formula

C20H34O4

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.948

Quantitative Estimate Of Drug Likeness（Qed）

0.595