IngredientID 29086

Papyriogenin e

C30H46O4

Relationship Network

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29086
Core Entity Id: 35514
Source Entity Count: 1
Preferred Name: Papyriogenin e
Name En
Pubchem Id: 101277261
Smiles Canonical: C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])=C([H])C(=C(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C2([H])[H])[C@@]2(C(=O)O[H])C([H])([H])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])O[H]
Molecular Formula: C30H46O4
Molecular Weight: 470.6940
Inchikey: NSZFSZBDUJELCA-JBJYXYLFSA-N
Inchi: InChI=1S/C30H46O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8-9,20-23,31-32H,10-17H2,1-7H3,(H,33,34)/t20-,21+,22+,23+,27-,28+,29+,30+/m0/s1
Isomeric Smiles: C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC([C@@H](C[C@@]5(CC[C@]43C)C(=O)O)O)(C)C)C)(C)C)O
Cas Id
Ob Score
Mol Logp: 6.1245
Num H Donors: 3
Num H Acceptors: 3
Num Rotatable Bonds: 1
Drug Likeness: 0.4310
Polar Surface Area: 78.0000
Molecular Volume: 358.0000
Alogp: 5.0000

Names

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

Name

Papyriogenin e

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Papyriogenin e

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

papyriogenin E

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

papyriogenin E

Role

preferred

Source

TCMBank

Preferred

Yes

Name

通草

Role

TCM_name

Source

TCMBank

Preferred

Name

Tetrapanax papyriferus

Role

TCM_name_en

Source

TCMBank

Preferred

Name

NSC-784869

Role

alias

Source

itcmdb_public

Preferred

Name

NSC784869

Role

alias

Source

HERB_v2

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

2.利水通淋药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Name

water-draining and strangury-relieving medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

通草Tetrapanax papyriferusNSC-784869NSC7848694.利水渗湿药(27-27)dampness-resolving medicinal2.利水通淋药(11-11)water-draining and strangury-relieving medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN038807

Npass

NPC166709

Tcmid

16627

Pub Chem

101277261

Tcmbank

TCMBANKIN041668

Etcm Ingredient

papyriogenin E

Itcmdb Generated

ITX-INGREDIENT-9E7502B34E06

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

InChI=1S/C30H46O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8-9,20-23,31-32H,10-17H2,1-7H3,(H,33,34)/t20-,21+,22+,23+,27-,28+,29+,30+/m0/s1

Mol Wt

470.6940000000003

Smiles

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

37 Flag

C Count

Mol Log P

6.124500000000008

N Count

O Count

P Count

S Count

In Ch Ikey

NSZFSZBDUJELCA-JBJYXYLFSA-N

Tcm Name

通草

Mol2 Path

/TCM_database/4.利水渗湿药(27-27)/2.利水通淋药(11-11)/通草/structure/papyriogenin E.mol2

Reference

1521, 3135, 3136

Num Hdonors

Tcm Name En

Tetrapanax papyriferus

Level1 Name

4.利水渗湿药(27-27)

Level2 Name

2.利水通淋药(11-11)

Num H Donors

Drug Likeness

0.431

Num Hacceptors

Level1 Name En

dampness-resolving medicinal

Level2 Name En

water-draining and strangury-relieving medicinal

Isomeric Smiles

C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC([C@@H](C[C@@]5(CC[C@]43C)C(=O)O)O)(C)C)C)(C)C)O

Num H Acceptors

Canonical Smiles

CC1(CC2=C3C=CC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C(=O)O)C)C)(C)C)O)C)C

Herb Alias Names

NSC784869NSC-784869

Molecular Weight

470.340

Molecular Volume

358

Molecular Weight

471

Molecular Formula

C30H46O4

Molecular Formula

C30H46O4

Molecular Formula

C30H46O4

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.983

Quantitative Estimate Of Drug Likeness（Qed）

0.431