IngredientID 36717

Wilforlide b

C30H44O3

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Herb: 4Ingredient: 1Target: 2Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 36717
Core Entity Id: 44007
Source Entity Count: 1
Preferred Name: Wilforlide b
Name En
Pubchem Id: 174362
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])(C([H])([H])[C@@](C(=O)O2)(C([H])([H])[H])C([H])([H])[C@]23[H])[C@@]3(C([H])([H])[H])C([H])([H])C4([H])[H])[C@]45C([ H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]6([H])C(C([H])([H])[H])(C([H])([H])[H])C1=O
Molecular Formula: C30H44O3
Molecular Weight: 452.6790
Inchikey: SNNNDALPPUPEKW-RSWVLDSRSA-N
Inchi: InChI=1S/C30H44O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-21,23H,9-17H2,1-7H3/t19-,20-,21+,23+,26+,27+,28-,29+,30+/m0/s1
Isomeric Smiles: C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@@]6(C[C@H]5OC6=O)C)C)C)C)(C)C
Cas Id
Ob Score: 17.6650
Mol Logp: 6.8925
Num H Donors: 0
Num H Acceptors: 3
Num Rotatable Bonds: 0
Drug Likeness: 0.2970
Polar Surface Area: 43.0000
Molecular Volume: 346.0000
Alogp: 6.0000

Names

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

Name

WILFORLIDE B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Wilforlide B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Wilforlide b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Wilforlide b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

wilforlide B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

雷公藤

Role

TCM_name

Source

TCMBank

Preferred

Name

Tripterygium wilfordii

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R,2R,5S,6R,9R,14R,15R,19S,21R)-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo(19.2.1.02,19.05,18.06,15.09,14)tetracos-17-ene-11,22-dione

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,2R,5S,6R,9R,14R,15R,19S,21R)-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-11,22-dione

Role

alias

Source

HERB_v2

Preferred

Name

22,29-Epoxyolean-12-ene-3,29-dione

Role

alias

Source

HERB_v2

Preferred

Name

22,29-Epoxyolean-12-ene-3,29-dione

Role

alias

Source

itcmdb_public

Preferred

Name

84104-70-1

Role

alias

Source

HERB_v2

Preferred

Name

84104-70-1

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL484854

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL484854

Role

alias

Source

itcmdb_public

Preferred

Name

DA-68700

Role

alias

Source

itcmdb_public

Preferred

Name

DA-68700

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID901004387

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID901004387

Role

alias

Source

HERB_v2

Preferred

Name

HY-N9390

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N9390

Role

alias

Source

HERB_v2

Preferred

Name

Olean-12-en-29-oic acid, 22-hydroxy-3-oxo-, gamma-lactone, (20alpha,22alpha)-

Role

alias

Source

HERB_v2

Preferred

Name

Olean-12-en-29-oic acid, 22-hydroxy-3-oxo-, gamma-lactone, (20alpha,22alpha)-

Role

alias

Source

itcmdb_public

Preferred

Name

Wilforlide B

Role

alias

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

1.祛风湿散寒药(13-13)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-dampness dispelling and cold dispersing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

雷公藤Tripterygium wilfordii(1R,2R,5S,6R,9R,14R,15R,19S,21R)-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo(19.2.1.02,19.05,18.06,15.09,14)tetracos-17-ene-11,22-dione(1R,2R,5S,6R,9R,14R,15R,19S,21R)-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-11,22-dione22,29-Epoxyolean-12-ene-3,29-dione84104-70-1CHEMBL484854DA-68700DTXSID901004387HY-N9390Olean-12-en-29-oic acid, 22-hydroxy-3-oxo-, gamma-lactone, (20alpha,22alpha)-15.祛风湿药(23-26)wind-dampness dispelling medicinal1.祛风湿散寒药(13-13)wind-dampness dispelling and cold dispersing medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN048269

Npass

NPC474845

Tcmid

22667

Tcmsp

MOL003190MOL003265

Sym Map

SMIT05312SMIT18216

Tcm Id

117

Pub Chem

174362

Tcmbank

TCMBANKIN046768

Etcm Ingredient

WILFORLIDE B

Itcmdb Generated

ITX-INGREDIENT-B22F808A7BCF

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

InChI=1S/C30H44O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-21,23H,9-17H2,1-7H3/t19-,20-,21+,23+,26+,27+,28-,29+,30+/m0/s1

Mol Wt

452.6790000000003

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])(C([H])([H])[C@@](C(=O)O2)(C([H])([H])[H])C([H])([H])[C@]23[H])[C@@]3(C([H])([H])[H])C([H])([H])C4([H])[H])[C@]45C([ H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]6([H])C(C([H])([H])[H])(C([H])([H])[H])C1=O

37 Flag

C Count

Mol Log P

6.892500000000008

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

SNNNDALPPUPEKW-RSWVLDSRSA-N

Ob Score

17.66517.6652586217.665259

Suppress

Tcm Name

雷公藤

Mol2 Path

/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/雷公藤/Structure/wilforlide B.mol2

Num Hdonors

Tcm Name En

Tripterygium wilfordii

Level1 Name

15.祛风湿药(23-26)

Level2 Name

1.祛风湿散寒药(13-13)

Num H Donors

Drug Likeness

0.297

Num Hacceptors

Level1 Name En

wind-dampness dispelling medicinal

Level2 Name En

wind-dampness dispelling and cold dispersing medicinal

Isomeric Smiles

C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@@]6(C[C@H]5OC6=O)C)C)C)C)(C)C

Molecule Weight

482.77

Num H Acceptors

Canonical Smiles

CC1(C2CCC3(C(C2(CCC1=O)C)CC=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C

Herb Alias Names

84104-70-1(1R,2R,5S,6R,9R,14R,15R,19S,21R)-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-11,22-dioneOlean-12-en-29-oic acid, 22-hydroxy-3-oxo-, gamma-lactone, (20alpha,22alpha)-(1R,2R,5S,6R,9R,14R,15R,19S,21R)-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo(19.2.1.02,19.05,18.06,15.09,14)tetracos-17-ene-11,22-dioneCHEMBL484854DTXSID901004387HY-N939022,29-Epoxyolean-12-ene-3,29-dioneDA-68700

Molecular Weight

482.340

Molecular Volume

346

Molecular Weight

453

Molecular Formula

C31H46O4

Molecular Formula

C30H44O3

Molecular Formula

C30H44O3

Num Rotatable Bonds

Link Ingredient Id

5312.0

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.966

Quantitative Estimate Of Drug Likeness（Qed）

0.327