ITCMDBv1
IngredientID 29937

Picropodophyllin-1-ethyl ether

C24H26O8

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29937
Core Entity Id
36460
Source Entity Count
1
Preferred Name
Picropodophyllin-1-ethyl ether
Name En
Pubchem Id
129404
Smiles Canonical
CCOC1C2COC(=O)C2C(C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)OC)OC
Molecular Formula
C24H26O8
Molecular Weight
442.4640
Inchikey
STGBBEULPHACPI-RGXPITOMSA-N
Inchi
InChI=1S/C24H26O8/c1-5-29-22-14-9-17-16(31-11-32-17)8-13(14)20(21-15(22)10-30-24(21)25)12-6-18(26-2)23(28-4)19(7-12)27-3/h6-9,15,20-22H,5,10-11H2,1-4H3/t15-,20+,21+,22-/m0/s1
Isomeric Smiles
CCO[C@@H]1[C@H]2COC(=O)[C@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)OC)OC
Cas Id
Ob Score
Mol Logp
3.4534
Num H Donors
0
Num H Acceptors
8
Num Rotatable Bonds
6
Drug Likeness
0.6300
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Picropodophyllin-1-Ethyl Ether
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Picropodophyllin-1-ethyl ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Picropodophyllin-1-ethyl ether
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Picropodophyllin-1-ethyl ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
picropodophyllin-1-ethyl ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5R,5aR,8aS,9R)-5-ethoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R,5aR,8aS,9R)-5-ethoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5R-(5alpha,5aalpha,8aalpha,9alpha))-9-Ethoxy-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R-(5alpha,5aalpha,8aalpha,9alpha))-9-Ethoxy-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
106709-55-1
Role
alias
Source
HERB_v2
Preferred
No
Name
106709-55-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID6070229
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID6070229
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10147738
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10147738
Role
alias
Source
HERB_v2
Preferred
No
Name
Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 9-ethoxy-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R-(5alpha,5aalpha,8aalpha,9alpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 9-ethoxy-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R-(5alpha,5aalpha,8aalpha,9alpha))-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(5R,5aR,8aS,9R)-5-ethoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one(5R-(5alpha,5aalpha,8aalpha,9alpha))-9-Ethoxy-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one106709-55-1DTXCID6070229DTXSID10147738Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 9-ethoxy-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R-(5alpha,5aalpha,8aalpha,9alpha))-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN039889
Npass
NPC107909
Tcmid
17324
Sym Map
SMIT26147
Tcm Id
1751
Pub Chem
129404
Tcmbank
TCMBANKIN021652
Etcm Ingredient
Picropodophyllin-1-ethyl ether
Itcmdb Generated
ITX-INGREDIENT-2CF17CC91BFAITX-INGREDIENT-61B1C2F43C84

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C24H26O8/c1-5-29-22-14-9-17-16(31-11-32-17)8-13(14)20(21-15(22)10-30-24(21)25)12-6-18(26-2)23(28-4)19(7-12)27-3/h6-9,15,20-22H,5,10-11H2,1-4H3/t15-,20+,21+,22-/m0/s1
Mol Wt
442.4640000000003
Smiles
CCOC1C2COC(=O)C2C(C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)OC)OC
Mol Log P
3.453400000000002
Version
v2
In Ch Ikey
STGBBEULPHACPI-RGXPITOMSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.63
Num Hacceptors
8
Isomeric Smiles
CCO[C@@H]1[C@H]2COC(=O)[C@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)OC)OC
Canonical Smiles
CCOC1C2COC(=O)C2C(C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)OC)OC
Herb Alias Names
106709-55-1DTXSID10147738(5R-(5alpha,5aalpha,8aalpha,9alpha))-9-Ethoxy-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-oneFuro(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 9-ethoxy-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R-(5alpha,5aalpha,8aalpha,9alpha))-(5R,5aR,8aS,9R)-5-ethoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-oneDTXCID6070229
Molecular Weight
442.160
Molecular Weight
442.5 g/mol
Molecular Formula
C24H26O8
Molecular Formula
C24H26O8
Molecular Formula
C24H26O8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.797
Quantitative Estimate Of Drug Likeness（Qed）
0.630