Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24837
- Core Entity Id
- 30802
- Source Entity Count
- 1
- Preferred Name
- Longipedunin b
- Name En
- Pubchem Id
- 11698256
- Smiles Canonical
- CCC(=O)OC1C(C(CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)O)OC)OC)C)C
- Molecular Formula
- C25H30O8
- Molecular Weight
- 458.5070
- Inchikey
- DFSWEHCESAAJRE-GIYNXVAASA-N
- Inchi
- InChI=1S/C25H30O8/c1-7-18(26)33-22-13(3)12(2)8-14-9-16(28-4)23(29-5)21(27)19(14)20-15(22)10-17-24(25(20)30-6)32-11-31-17/h9-10,12-13,22,27H,7-8,11H2,1-6H3/t12-,13-,22-/m1/s1
- Isomeric Smiles
- CCC(=O)O[C@@H]1[C@@H]([C@@H](CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)O)OC)OC)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.6363
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Longipedunin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Longipedunin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Longipedunin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
longipedunin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(hydroxy-trimethoxy-dimethyl-[?]yl) propanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(hydroxy-trimethoxy-dimethyl-[?]yl) propanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
886441-73-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
886441-73-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole-1,8-diol, 5,6,7,8-tetrahydro-2,3,13-trimethoxy-6,7-dimethyl-, 8-propanoate, (6R,7R,8R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole-1,8-diol, 5,6,7,8-tetrahydro-2,3,13-trimethoxy-6,7-dimethyl-, 8-propanoate, (6R,7R,8R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Longepidunin B
Role
alias
Source
HERB_v2
Preferred
No
Name
Longepidunin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
LongipeduninB
Role
alias
Source
itcmdb_public
Preferred
No
Name
LongipeduninB
Role
alias
Source
HERB_v2
Preferred
No
Name
[(9R,10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] propanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(9R,10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] propanoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(hydroxy-trimethoxy-dimethyl-[?]yl) propanoate886441-73-2Benzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole-1,8-diol, 5,6,7,8-tetrahydro-2,3,13-trimethoxy-6,7-dimethyl-, 8-propanoate, (6R,7R,8R)-Longepidunin BLongipeduninB[(9R,10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] propanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033514
Npass
NPC287779
Tcmid
12961
Pub Chem
11698256
Tcmbank
TCMBANKIN038301
Etcm Ingredient
Longipedunin B
Itcmdb Generated
ITX-INGREDIENT-D5B63D659D8E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H30O8/c1-7-18(26)33-22-13(3)12(2)8-14-9-16(28-4)23(29-5)21(27)19(14)20-15(22)10-17-24(25(20)30-6)32-11-31-17/h9-10,12-13,22,27H,7-8,11H2,1-6H3/t12-,13-,22-/m1/s1
Mol Wt
458.5070000000002
Smiles
CCC(=O)OC1C(C(CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)O)OC)OC)C)C
Mol Log P
4.636300000000003
In Ch Ikey
DFSWEHCESAAJRE-GIYNXVAASA-N
Mol2 Path
/TCM_database/2007_3d_all/12967.mol2
Reference
918
Num Hdonors
1
Drug Likeness
0.648
Num Hacceptors
8
Isomeric Smiles
CCC(=O)O[C@@H]1[C@@H]([C@@H](CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)O)OC)OC)C)C
Canonical Smiles
CCC(=O)OC1C(C(CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)O)OC)OC)C)C
Herb Alias Names
886441-73-2LongipeduninBLongepidunin B(hydroxy-trimethoxy-dimethyl-[?]yl) propanoate[(9R,10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] propanoateBenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole-1,8-diol, 5,6,7,8-tetrahydro-2,3,13-trimethoxy-6,7-dimethyl-, 8-propanoate, (6R,7R,8R)-
Molecular Weight
458.190
Molecular Weight
458.5 g/mol
Molecular Formula
C25H30O8
Molecular Formula
C25H30O8
Molecular Formula
C25H30O8
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.206
Quantitative Estimate Of Drug Likeness（Qed）
0.648