ITCMDBv1
IngredientID 29448

Periplocin

C36H56O13

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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: 8Ingredient: 1Reference: 2Target: 7Links: 18
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29448
Core Entity Id
35917
Source Entity Count
1
Preferred Name
Periplocin
Name En
Pubchem Id
14463159
Smiles Canonical
CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C)OC)OC7C(C(C(C(O7)CO)O)O)O
Molecular Formula
C36H56O13
Molecular Weight
696.8310
Inchikey
KWBPKUMWVXUSCA-AXQDKOMKSA-N
Inchi
InChI=1S/C36H56O13/c1-18-31(49-32-30(41)29(40)28(39)25(16-37)48-32)24(44-4)14-27(46-18)47-20-5-9-33(2)22-6-10-34(3)21(19-13-26(38)45-17-19)8-12-36(34,43)23(22)7-11-35(33,42)15-20/h13,18,20-25,27-32,37,39-43H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25-,27+,28-,29+,30-,31-,32+,33-,34-,35+,36+/m1/s1
Isomeric Smiles
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Cas Id
13137-64-9
Ob Score
12.2307
Mol Logp
1.0785
Num H Donors
6
Num H Acceptors
13
Num Rotatable Bonds
7
Drug Likeness
0.1640
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Periplocin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Periplocin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Periplocin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Periplocin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
periplocin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
13137-64-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
13137-64-9
Role
alias
Source
HERB_v2
Preferred
No
Name
199X940O3K
Role
alias
Source
HERB_v2
Preferred
No
Name
199X940O3K
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0075742
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0075742
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucoperiplocymarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucoperiplocymarin
Role
alias
Source
HERB_v2
Preferred
No
Name
PERIPLOCIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
PERIPLOCIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Periplocoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Periplocoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Periplogenin + D-cymarose + D-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
Periplogenin + D-cymarose + D-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-199X940O3K
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-199X940O3K
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

13137-64-9199X940O3K3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-oneBRN 0075742GlucoperiplocymarinPERIPLOCIN [MI]PeriplocosidePeriplogenin + D-cymarose + D-glucoseUNII-199X940O3K

Cross References

Trusted external identifiers retained for this final record.

Cas
13137-64-9
Herb
HBIN039256
Npass
NPC229196
Tcmid
16930
Tcmsp
MOL005687
Sym Map
SMIT07411
Tcm Id
18461194623244
Pub Chem
14463159
Tcmbank
TCMBANKIN000103TCMBANKIN060284
Etcm Ingredient
Periplocin
Itcmdb Generated
ITX-INGREDIENT-C75E7A986945

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C36H56O13/c1-18-31(49-32-30(41)29(40)28(39)25(16-37)48-32)24(44-4)14-27(46-18)47-20-5-9-33(2)22-6-10-34(3)21(19-13-26(38)45-17-19)8-12-36(34,43)23(22)7-11-35(33,42)15-20/h13,18,20-25,27-32,37,39-43H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25-,27+,28-,29+,30-,31-,32+,33-,34-,35+,36+/m1/s1
Mol Wt
696.8310000000006
Cas Id
13137-64-9
Smiles
CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C)OC)OC7C(C(C(C(O7)CO)O)O)O
Mol Log P
1.078500000000002
Version
v1,v2
In Ch Ikey
KWBPKUMWVXUSCA-AXQDKOMKSA-N
Ob Score
12.23066312.231
Suppress
0
Num Hdonors
6
Drug Likeness
0.164
Num Hacceptors
13
Isomeric Smiles
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Molecule Weight
696.92
Canonical Smiles
CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C)OC)OC7C(C(C(C(O7)CO)O)O)O
Herb Alias Names
13137-64-9PeriplocosideGlucoperiplocymarinUNII-199X940O3KPERIPLOCIN [MI]199X940O3KPeriplogenin + D-cymarose + D-glucoseBRN 00757423-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Molecular Weight
696.370
Molecular Weight
696.82
Molecular Formula
C36H56O13
Molecular Formula
C36H56O13
Molecular Formula
C36H56O13
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.946
Quantitative Estimate Of Drug Likeness（Qed）
0.205