IngredientID 28879

Pachyman

C33H52O5

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Herb: 7Ingredient: 1Target: 12Links: 19

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 28879
Core Entity Id: 35286
Source Entity Count: 1
Preferred Name: Pachyman
Name En
Pubchem Id: 5484385
Smiles Canonical: C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])([C@]([H])(O[H])C([H])([H])C(=C2[C@@]([H])(O[C@]([H])(C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]2([H])C(O[H])=O)C3([H])[H ])[C@]34C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H]
Molecular Formula: C33H52O5
Molecular Weight: 528.7740
Inchikey: VDYCLYGKCGVBHN-DRCQUEPLSA-N
Inchi: InChI=1S/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h19,22,25-28,35H,3,10-18H2,1-2,4-9H3,(H,36,37)/t22-,25-,26+,27+,28+,31-,32-,33+/m1/s1
Isomeric Smiles: CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)O)C(=O)O
Cas Id: 51052-65-4
Ob Score: 0.4526
Mol Logp: 7.3314
Num H Donors: 2
Num H Acceptors: 4
Num Rotatable Bonds: 7
Drug Likeness: 0.2670
Polar Surface Area: 93.0000
Molecular Volume: 405.0000
Alogp: 5.0000

Names

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

Name

Pachyman

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Pachyman

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Pachyman

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Pachyman

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Pachymic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Pachymic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Pachymic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Pachymic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

pachyman

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

pachymic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

茯苓

Role

TCM_name

Source

TCMBank

Preferred

Name

FU LING

Role

TCM_name2

Source

TCMBank

Preferred

Name

Indian Bread

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Poria cocos

Role

TCM_name_en

Source

TCMBank

Preferred

Name

29070-92-6

Role

alias

Source

HERB_v2

Preferred

Name

29070-92-6

Role

alias

Source

itcmdb_public

Preferred

Name

3-O-Acetyltumulosic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3-O-Acetyltumulosic acid

Role

alias

Source

HERB_v2

Preferred

Name

CCRIS 7792

Role

alias

Source

HERB_v2

Preferred

Name

CCRIS 7792

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:80885

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:80885

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL468034

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL468034

Role

alias

Source

HERB_v2

Preferred

Name

Lanost-8-en-21-oic acid, 3-(acetyloxy)-16-hydroxy-24-methylene-, (3beta,16alpha)-

Role

alias

Source

itcmdb_public

Preferred

Name

Lanost-8-en-21-oic acid, 3-(acetyloxy)-16-hydroxy-24-methylene-, (3beta,16alpha)-

Role

alias

Source

HERB_v2

Preferred

Name

NSC 244427

Role

alias

Source

HERB_v2

Preferred

Name

NSC 244427

Role

alias

Source

itcmdb_public

Preferred

Name

Pachymic acid

Role

alias

Source

HERB_v2

Preferred

Name

Pachymic acid

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-X2FCK16QAH

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-X2FCK16QAH

Role

alias

Source

HERB_v2

Preferred

Name

X2FCK16QAH

Role

alias

Source

HERB_v2

Preferred

Name

X2FCK16QAH

Role

alias

Source

itcmdb_public

Preferred

Name

pachymicacid

Role

alias

Source

TCMBank

Preferred

Name

4.利水渗湿药(27-27)

Role

level1_name

Source

TCMBank

Preferred

Name

dampness-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.利水消肿药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Name

water-draining and swelling-dispersing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Pachymic Acid茯苓FU LINGIndian BreadPoria cocos29070-92-63-O-Acetyltumulosic acidCCRIS 7792CHEBI:80885CHEMBL468034Lanost-8-en-21-oic acid, 3-(acetyloxy)-16-hydroxy-24-methylene-, (3beta,16alpha)-NSC 244427UNII-X2FCK16QAHX2FCK16QAHpachymicacid4.利水渗湿药(27-27)dampness-resolving medicinal1.利水消肿药(11-11)water-draining and swelling-dispersing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

29070-92-651052-65-4

Hit

C0790

Herb

HBIN038555HBIN038556

Npass

NPC184848NPC265754

Tcmid

16485232782516135860

Tcmsp

MOL000288MOL000289

Sym Map

SMIT00025SMIT00396SMIT17071

Tcm Id

18342082

Pub Chem

5484385

Tcmbank

TCMBANKIN032033TCMBANKIN054128TCMBANKIN059124

Etcm Ingredient

Pachymic acidpachyman

Itcmdb Generated

ITX-INGREDIENT-47F89D9886FEITX-INGREDIENT-6A776D32D61EITX-INGREDIENT-71FB6B115A1AITX-INGREDIENT-D434918B5029

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients,Other ingredientsOther ingredients

Alog P

In Ch I

InChI=1S/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h19,22,25-28,35H,3,10-18H2,1-2,4-9H3,(H,36,37)/t22-,25-,26+,27+,28+,31-,32-,33+/m1/s1

Mol Wt

528.7740000000003

Cas Id

51052-65-4

Smiles

C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])([C@]([H])(O[H])C([H])([H])C(=C2[C@@]([H])(O[C@]([H])(C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]2([H])C(O[H])=O)C3([H])[H ])[C@]34C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H]C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H] )(O[H])C2([H])[H])[C@@]23C([H])([H])[H])=C3C([H])([H])C4([H])[H])[C@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])OC(=O)C([H])([H])[H]CC(C)C(=C)CCC(C1C(CC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)O)C(=O)O

37 Flag

C Count

Mol Log P

7.331400000000009

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

VDYCLYGKCGVBHN-DRCQUEPLSA-N

Ob Score

0.4526140180.45333.6279195733.6279233.628

Suppress

Tcm Name

茯苓

Tcm Name2

FU LING

Mol2 Path

/TCM_database/2003_3d_all/6562.mol2/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/茯苓/Structure/pachymic acid.mol2

Reference

2, 403

Num Hdonors

Tcm Name En

Indian BreadPoria cocos

Level1 Name

4.利水渗湿药(27-27)

Level2 Name

1.利水消肿药(11-11)

Num H Donors

Drug Likeness

0.267

Num Hacceptors

Level1 Name En

dampness-resolving medicinal

Level2 Name En

water-draining and swelling-dispersing medicinal

Isomeric Smiles

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

Molecule Weight

500.56528.85

Num H Acceptors

Canonical Smiles

CC(C)C(=C)CCC(C1C(CC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)O)C(=O)O

Herb Alias Names

Pachymic acid29070-92-63-O-Acetyltumulosic acidUNII-X2FCK16QAHX2FCK16QAHLanost-8-en-21-oic acid, 3-(acetyloxy)-16-hydroxy-24-methylene-, (3beta,16alpha)-CCRIS 7792CHEMBL468034CHEBI:80885NSC 244427

Molecular Weight

500.210528.380

Molecular Volume

405

Molecular Weight

528.76543

Molecule Formula

C33H52O5

Molecular Formula

C20H36O14C33H52O5

Molecular Formula

C33H50O6C33H52O5

Molecular Formula

C33H52O5

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.0000.216

Quantitative Estimate Of Drug Likeness（Qed）

0.1590.267