ITCMDBv1
IngredientID 30963

Ptaquiloside

C20H30O8

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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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Experiment: 1Herb: 7Ingredient: 1Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30963
Core Entity Id
37599
Source Entity Count
1
Preferred Name
Ptaquiloside
Name En
Pubchem Id
13962857
Smiles Canonical
CC1CC2(C=C(C3(CC3)C(C2C1=O)(C)O)C)OC4C(C(C(C(O4)CO)O)O)O
Molecular Formula
C20H30O8
Molecular Weight
398.4520
Inchikey
GPHSJPVUEZFIDE-YVPLJZHISA-N
Inchi
InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16-,17+,18+,20-/m1/s1
Isomeric Smiles
C[C@@H]1C[C@]2(C=C(C3(CC3)[C@@]([C@H]2C1=O)(C)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Cas Id
87625-62-5
Ob Score
Mol Logp
-0.7421
Num H Donors
5
Num H Acceptors
8
Num Rotatable Bonds
3
Drug Likeness
0.3920
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Ptaquiloside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ptaquiloside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ptaquiloside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ptaquiloside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
碗蕨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WAN JUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Scabrous Boulder Fern
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3aR,7S,7aR)-7-hydroxy-2,5,7-trimethyl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3aR,7S,7aR)-7-hydroxy-2,5,7-trimethyl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
87625-62-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
87625-62-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Braxin C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Braxin C
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 1591
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 1591
Role
alias
Source
HERB_v2
Preferred
No
Name
F0MN9S5699
Role
alias
Source
HERB_v2
Preferred
No
Name
F0MN9S5699
Role
alias
Source
itcmdb_public
Preferred
No
Name
PTAQUILOSIDE [IARC]
Role
alias
Source
HERB_v2
Preferred
No
Name
PTAQUILOSIDE [IARC]
Role
alias
Source
itcmdb_public
Preferred
No
Name
PTAQUILOSIDE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
PTAQUILOSIDE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Ptaquiloside (Braxin C)
Role
alias
Source
HERB_v2
Preferred
No
Name
Ptaquiloside (Braxin C)
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-F0MN9S5699
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-F0MN9S5699
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

碗蕨WAN JUEScabrous Boulder Fern(2R,3aR,7S,7aR)-7-hydroxy-2,5,7-trimethyl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one87625-62-5Braxin CCCRIS 1591F0MN9S5699PTAQUILOSIDE [IARC]PTAQUILOSIDE [MI]Ptaquiloside (Braxin C)UNII-F0MN9S5699

Cross References

Trusted external identifiers retained for this final record.

Cas
87625-62-5
Herb
HBIN041146
Npass
NPC271457
Tcmid
18084
Tcm Id
1482
Pub Chem
1396285753297436
Tcmbank
TCMBANKIN040417
Etcm Ingredient
Ptaquiloside
Itcmdb Generated
ITX-INGREDIENT-4A3A3BDBD8AF

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16-,17+,18+,20-/m1/s1
Mol Wt
398.4520000000001
Cas Id
87625-62-5
Mol Log P
-0.7420999999999995
In Ch Ikey
GPHSJPVUEZFIDE-YVPLJZHISA-N
Tcm Name
碗蕨
Tcm Name2
WAN JUE
Mol2 Path
/TCM_database/2007_3d_all/18098.mol2
Reference
1521, 3102, 2931, 3556,3557
Num Hdonors
5
Tcm Name En
Scabrous Boulder Fern
Drug Likeness
0.392
Num Hacceptors
8
Isomeric Smiles
C[C@@H]1C[C@]2(C=C(C3(CC3)[C@@]([C@H]2C1=O)(C)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Canonical Smiles
CC1CC2(C=C(C3(CC3)C(C2C1=O)(C)O)C)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
87625-62-5Braxin C(2R,3aR,7S,7aR)-7-hydroxy-2,5,7-trimethyl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-oneF0MN9S5699UNII-F0MN9S5699CCRIS 1591Ptaquiloside (Braxin C)PTAQUILOSIDE [MI]PTAQUILOSIDE [IARC]
Molecular Weight
398.190
Molecular Weight
398.45
Molecular Formula
C20H30O8
Molecular Formula
C20H30O8
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.054
Quantitative Estimate Of Drug Likeness（Qed）
0.392