ITCMDBv1
IngredientID 29085

Papyriogenin d

C30H44O4

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29085
Core Entity Id
35513
Source Entity Count
1
Preferred Name
Papyriogenin d
Name En
Pubchem Id
101277260
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])C1=O
Molecular Formula
C30H44O4
Molecular Weight
468.6780
Inchikey
NOLMPTYBPSBINV-RFEXVSFKSA-N
Inchi
InChI=1S/C30H44O4/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/h8-9,20-21,23,32H,10-17H2,1-7H3,(H,33,34)/t20-,21+,23+,27-,28+,29+,30+/m0/s1
Isomeric Smiles
C[C@]12CCC(=O)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
Cas Id
Ob Score
Mol Logp
6.3327
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.4710
Polar Surface Area
75.0000
Molecular Volume
350.0000
Alogp
5.0000

Names

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

Name
Papyriogenin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Papyriogenin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
papyriogenin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
papyriogenin D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
通草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Tetrapanax papyriferus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
NSC784868
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC784868
Role
alias
Source
itcmdb_public
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.利水通淋药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and strangury-relieving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

通草Tetrapanax papyriferusNSC7848684.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
HBIN038806
Npass
NPC251881
Tcmid
16626
Pub Chem
101277260
Tcmbank
TCMBANKIN040981
Etcm Ingredient
papyriogenin D
Itcmdb Generated
ITX-INGREDIENT-836D3BCB325E

Attributes

Merged source attributes and domain-specific metadata.

Alog P
5
In Ch I
InChI=1S/C30H44O4/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/h8-9,20-21,23,32H,10-17H2,1-7H3,(H,33,34)/t20-,21+,23+,27-,28+,29+,30+/m0/s1
Mol Wt
468.6780000000003
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])C1=O
37 Flag
37
C Count
30
Mol Log P
6.332700000000007
N Count
0
O Count
4
P Count
0
S Count
0
In Ch Ikey
NOLMPTYBPSBINV-RFEXVSFKSA-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 D.mol2
Reference
1521, 3135, 3136
Num Hdonors
2
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
2
Drug Likeness
0.471
Num Hacceptors
3
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and strangury-relieving medicinal
Isomeric Smiles
C[C@]12CCC(=O)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
Num H Acceptors
4
Canonical Smiles
CC1(CC2=C3C=CC4C5(CCC(=O)C(C5CCC4(C3(CCC2(CC1O)C(=O)O)C)C)(C)C)C)C
Herb Alias Names
NSC784868NSC-784868
Molecular Weight
468.320
Molecular Volume
350
Molecular Weight
469
Molecular Formula
C30H44O4
Molecular Formula
C30H44O4
Molecular Formula
C30H44O4
Num Rotatable Bonds
1
Num Rotatable Bonds
1
Molecular Polar Surface Area
75
Fda Maximum Daily Dose (Fdamdd)
0.897
Quantitative Estimate Of Drug Likeness（Qed）
0.471