IngredientID 18072

Ent-12alpha,16-epoxy-2beta,15alpha,19-trihydroxypimar-8(14)-ene

C20H32O4

Relationship Network

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Herb: 1Ingredient: 1Target: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 18072
Core Entity Id: 23263
Source Entity Count: 1
Preferred Name: Ent-12alpha,16-epoxy-2beta,15alpha,19-trihydroxypimar-8(14)-ene
Name En
Pubchem Id: 11279125
Smiles Canonical: [C@@]1([H])(O[H])C([H])([H])[C@@](C([H])([H])[H])([C@@]2([H])C(=C([H])[C@]3(C([H])([H])[H])[C@@]([H])(OC([H])([H])[C@]3([H])O[H])C2([H])[H])C([H])([H])C4([H])[H])[C@@]4([H])[C@@](C([H])([H])O[H])(C([H ])([H])[H])C1([H])[H]
Molecular Formula: C20H32O4
Molecular Weight: 336.4720
Inchikey: SSCNZSNVLHHQET-BJOXDUDZSA-N
Inchi: InChI=1S/C20H32O4/c1-18(11-21)8-13(22)9-19(2)14-6-17-20(3,16(23)10-24-17)7-12(14)4-5-15(18)19/h7,13-17,21-23H,4-6,8-11H2,1-3H3/t13-,14-,15-,16+,17+,18+,19+,20+/m1/s1
Isomeric Smiles: C[C@]1(C[C@H](C[C@@]2([C@@H]1CCC3=C[C@@]4([C@H](C[C@H]32)OC[C@@H]4O)C)C)O)CO
Cas Id
Ob Score
Mol Logp: 2.2683
Num H Donors: 3
Num H Acceptors: 4
Num Rotatable Bonds: 1
Drug Likeness: 0.6430
Polar Surface Area: 70.0000
Molecular Volume: 246.0000
Alogp: 1.0000

Names

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

Name

Ent-12alpha,16-epoxy-2beta,15alpha,19-trihydroxypimar-8(14)-ene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ent-12alpha,16-epoxy-2beta,15alpha,19-trihydroxypimar-8(14)-ene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

ent-12alpha,16-epoxy-2beta,15alpha,19-trihydroxypimar-8(14)-ene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

ent-12alpha,16-epoxy-2beta,15alpha,19-trihydroxypimar-8(14)-ene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

豨莶草

Role

TCM_name

Source

TCMBank

Preferred

Name

豨莶 Siegesbeckia orientalis

Role

TCM_name2

Source

TCMBank

Preferred

Name

Siegesbeckia herb

Role

TCM_name_en

Source

TCMBank

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.

豨莶草豨莶 Siegesbeckia orientalisSiegesbeckia herb15.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.

Herb

HBIN025107

Npass

NPC81126

Tcmid

7215

Pub Chem

11279125

Tcmbank

TCMBANKIN008065

Etcm Ingredient

ent-12alpha,16-epoxy-2beta,15alpha,19-trihydroxypimar-8(14)-ene

Itcmdb Generated

ITX-INGREDIENT-109990F7AA62ITX-INGREDIENT-F1F825A55D80

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

InChI=1S/C20H32O4/c1-18(11-21)8-13(22)9-19(2)14-6-17-20(3,16(23)10-24-17)7-12(14)4-5-15(18)19/h7,13-17,21-23H,4-6,8-11H2,1-3H3/t13-,14-,15-,16+,17+,18+,19+,20+/m1/s1

Mol Wt

336.4720000000001

Smiles

[C@@]1([H])(O[H])C([H])([H])[C@@](C([H])([H])[H])([C@@]2([H])C(=C([H])[C@]3(C([H])([H])[H])[C@@]([H])(OC([H])([H])[C@]3([H])O[H])C2([H])[H])C([H])([H])C4([H])[H])[C@@]4([H])[C@@](C([H])([H])O[H])(C([H ])([H])[H])C1([H])[H]

37 Flag

C Count

Mol Log P

2.2683

N Count

O Count

P Count

S Count

In Ch Ikey

SSCNZSNVLHHQET-BJOXDUDZSA-N

Tcm Name

豨莶草

Tcm Name2

豨莶 Siegesbeckia orientalis

Mol2 Path

/TCM_database/15.祛风湿药(23-26)/2.祛风湿清热药(5-8)/豨莶草/豨莶 Siegesbeckia orientalis/structure/3D/ent-12alpha,16-epoxy-2beta,15alpha,19-trihydroxypimar-8(14)-ene.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

0.643

Num Hacceptors

Level1 Name En

wind-dampness dispelling medicinal

Level2 Name En

wind-dampness dispelling and heat clearing medicinal

Isomeric Smiles

C[C@]1(C[C@H](C[C@@]2([C@@H]1CCC3=C[C@@]4([C@H](C[C@H]32)OC[C@@H]4O)C)C)O)CO

Num H Acceptors

Canonical Smiles

CC1(CC(CC2(C1CCC3=CC4(C(CC32)OCC4O)C)C)O)CO

Molecular Weight

336.230

Molecular Volume

246

Molecular Weight

336

Molecular Formula

C20H32O4

Molecular Formula

C20H32O4

Molecular Formula

C20H32O4

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.968

Quantitative Estimate Of Drug Likeness（Qed）

0.643