ITCMDBv1
IngredientID 24071

Labriformidin

C29H36O11

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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: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24071
Core Entity Id
29941
Source Entity Count
1
Preferred Name
Labriformidin
Name En
Pubchem Id
441861
Smiles Canonical
CC1CC(=O)C2(C(O1)OC3CC4CC5C6(O5)C(C4(CC3O2)C)C(C(=O)C7(C6(CCC7C8=CC(=O)OC8)O)C)O)O
Molecular Formula
C29H36O11
Molecular Weight
560.5960
Inchikey
WSTYKMSHUMUSAY-HBXZBPGDSA-N
Inchi
InChI=1S/C29H36O11/c1-12-6-18(30)29(35)24(37-12)38-16-8-14-9-19-28(40-19)22(25(14,2)10-17(16)39-29)21(32)23(33)26(3)15(4-5-27(26,28)34)13-7-20(31)36-11-13/h7,12,14-17,19,21-22,24,32,34-35H,4-6,8-11H2,1-3H3/t12-,14-,15-,16-,17-,19+,21+,22-,24+,25+,26+,27-,28+,29+/m1/s1
Isomeric Smiles
C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3C[C@@H]4C[C@H]5[C@]6(O5)[C@@H]([C@]4(C[C@H]3O2)C)[C@@H](C(=O)[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)O
Cas Id
Ob Score
Mol Logp
0.3110
Num H Donors
3
Num H Acceptors
11
Num Rotatable Bonds
1
Drug Likeness
0.2300
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Labriformidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Labriformidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Labriformidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
labriformidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,23R,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosane-4,22-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,23R,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosane-4,22-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3a,11a,14-Trihydroxy-9,13a,15a-trimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-7aH-cyclopenta[7,8]oxireno[8a,9]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxine-11,15(1H,11aH)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3a,11a,14-Trihydroxy-9,13a,15a-trimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-7aH-cyclopenta[7,8]oxireno[8a,9]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxine-11,15(1H,11aH)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08870
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08870
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6345
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6345
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30985078
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30985078
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00093744
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00093744
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27107149
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27107149
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,23R,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosane-4,22-dione3a,11a,14-Trihydroxy-9,13a,15a-trimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-7aH-cyclopenta[7,8]oxireno[8a,9]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxine-11,15(1H,11aH)-dioneC08870CHEBI:6345DTXSID30985078NS00093744Q27107149

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN032496
Npass
NPC69421
Tcmid
12416
Pub Chem
441861
Tcmbank
TCMBANKIN000874
Etcm Ingredient
Labriformidin
Itcmdb Generated
ITX-INGREDIENT-06A1B0772CB5

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C29H36O11/c1-12-6-18(30)29(35)24(37-12)38-16-8-14-9-19-28(40-19)22(25(14,2)10-17(16)39-29)21(32)23(33)26(3)15(4-5-27(26,28)34)13-7-20(31)36-11-13/h7,12,14-17,19,21-22,24,32,34-35H,4-6,8-11H2,1-3H3/t12-,14-,15-,16-,17-,19+,21+,22-,24+,25+,26+,27-,28+,29+/m1/s1
Mol Wt
560.5960000000005
Smiles
CC1CC(=O)C2(C(O1)OC3CC4CC5C6(O5)C(C4(CC3O2)C)C(C(=O)C7(C6(CCC7C8=CC(=O)OC8)O)C)O)O
Mol Log P
0.3110000000000009
In Ch Ikey
WSTYKMSHUMUSAY-HBXZBPGDSA-N
Num Hdonors
3
Drug Likeness
0.23
Num Hacceptors
11
Isomeric Smiles
C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3C[C@@H]4C[C@H]5[C@]6(O5)[C@@H]([C@]4(C[C@H]3O2)C)[C@@H](C(=O)[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)O
Canonical Smiles
CC1CC(=O)C2(C(O1)OC3CC4CC5C6(O5)C(C4(CC3O2)C)C(C(=O)C7(C6(CCC7C8=CC(=O)OC8)O)C)O)O
Herb Alias Names
(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,23R,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosane-4,22-dione(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,23R,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo(12.12.0.02,10.05,9.010,12.016,25.018,23)hexacosane-4,22-dioneC08870CHEBI:6345DTXSID30985078NS00093744Q271071493a,11a,14-Trihydroxy-9,13a,15a-trimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-7aH-cyclopenta[7,8]oxireno[8a,9]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxine-11,15(1H,11aH)-dione
Molecular Weight
546.250
Molecular Weight
560.6 g/mol
Molecular Formula
C29H38O10
Molecular Formula
C29H36O11
Molecular Formula
C29H36O11
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.964
Quantitative Estimate Of Drug Likeness（Qed）
0.305