ITCMDBv1
IngredientID 20261

Glabrin c

C41H64N8O9

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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: 1Ingredient: 1Target: 6Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20261
Core Entity Id
25700
Source Entity Count
1
Preferred Name
Glabrin c
Name En
Pubchem Id
15478861
Smiles Canonical
CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)C(C)C)CC3=CC=C(C=C3)O)C(C)C)CC(C)C
Molecular Formula
C41H64N8O9
Molecular Weight
813.0100
Inchikey
DDWIRDHTZAQZIO-OXJYUAFTSA-N
Inchi
InChI=1S/C41H64N8O9/c1-21(2)17-28-36(53)43-25(9)35(52)45-29(18-22(3)4)37(54)48-34(24(7)8)41(58)49-16-10-11-31(49)39(56)42-20-32(51)44-30(19-26-12-14-27(50)15-13-26)38(55)47-33(23(5)6)40(57)46-28/h12-15,21-25,28-31,33-34,50H,10-11,16-20H2,1-9H3,(H,42,56)(H,43,53)(H,44,51)(H,45,52)(H,46,57)(H,47,55)(H,48,54)/t25-,28-,29-,30-,31-,33-,34-/m0/s1
Isomeric Smiles
C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)C(C)C)CC3=CC=C(C=C3)O)C(C)C)CC(C)C
Cas Id
Ob Score
Mol Logp
0.3884
Num H Donors
8
Num H Acceptors
9
Num Rotatable Bonds
8
Drug Likeness
0.1810
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Glabrin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glabrin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Glabrin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glabrin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
圆滑番荔枝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN HUA FAN LI ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Glabrous Custardapple
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,6S,9S,12S,15S,18S,24S)-18-[(4-hydroxyphenyl)methyl]-9-methyl-6,12-bis(2-methylpropyl)-3,15-di(propan-2-yl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,6S,9S,12S,15S,18S,24S)-18-[(4-hydroxyphenyl)methyl]-9-methyl-6,12-bis(2-methylpropyl)-3,15-di(propan-2-yl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
Role
alias
Source
itcmdb_public
Preferred
No
Name
226980-46-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
226980-46-7
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:172833
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:172833
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

圆滑番荔枝YUAN HUA FAN LI ZHIGlabrous Custardapple(3S,6S,9S,12S,15S,18S,24S)-18-[(4-hydroxyphenyl)methyl]-9-methyl-6,12-bis(2-methylpropyl)-3,15-di(propan-2-yl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone226980-46-7CHEBI:172833

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN027850
Tcmid
8493
Pub Chem
15478861
Tcmbank
TCMBANKIN050273
Etcm Ingredient
Glabrin C
Itcmdb Generated
ITX-INGREDIENT-16272EC8CF9F

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C41H64N8O9/c1-21(2)17-28-36(53)43-25(9)35(52)45-29(18-22(3)4)37(54)48-34(24(7)8)41(58)49-16-10-11-31(49)39(56)42-20-32(51)44-30(19-26-12-14-27(50)15-13-26)38(55)47-33(23(5)6)40(57)46-28/h12-15,21-25,28-31,33-34,50H,10-11,16-20H2,1-9H3,(H,42,56)(H,43,53)(H,44,51)(H,45,52)(H,46,57)(H,47,55)(H,48,54)/t25-,28-,29-,30-,31-,33-,34-/m0/s1
Mol Wt
813.0099999999998
Mol Log P
0.3884000000000025
In Ch Ikey
DDWIRDHTZAQZIO-OXJYUAFTSA-N
Tcm Name
圆滑番荔枝
Tcm Name2
YUAN HUA FAN LI ZHI
Mol2 Path
/TCM_database/2007_3d_all/08494.mol2
Reference
1858
Num Hdonors
8
Tcm Name En
Glabrous Custardapple
Drug Likeness
0.181
Num Hacceptors
9
Isomeric Smiles
C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)C(C)C)CC3=CC=C(C=C3)O)C(C)C)CC(C)C
Canonical Smiles
CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)C(C)C)CC3=CC=C(C=C3)O)C(C)C)CC(C)C
Herb Alias Names
(3S,6S,9S,12S,15S,18S,24S)-18-[(4-hydroxyphenyl)methyl]-9-methyl-6,12-bis(2-methylpropyl)-3,15-di(propan-2-yl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone(3S,6S,9S,12S,15S,18S,24S)-18-((4-hydroxyphenyl)methyl)-9-methyl-6,12-bis(2-methylpropyl)-3,15-di(propan-2-yl)-1,4,7,10,13,16,19,22-octazabicyclo(22.3.0)heptacosane-2,5,8,11,14,17,20,23-octoneCHEBI:172833226980-46-7
Molecular Weight
812.480
Molecular Weight
813 g/mol
Molecular Formula
C41H64N8O9
Molecular Formula
C41H64N8O9
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.181