Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 7Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20262
- Core Entity Id
- 25701
- Source Entity Count
- 1
- Preferred Name
- Glabrin d
- Name En
- Pubchem Id
- 15478862
- Smiles Canonical
- CC(C)C1C(=O)NC(C(=O)NCC(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)N4CCCC4C(=O)N1)CCC(=O)O)CC5=CC=C(C=C5)O
- Molecular Formula
- C36H49N7O10
- Molecular Weight
- 739.8270
- Inchikey
- HUBKEBDFQLHLMX-CJQGIMJOSA-N
- Inchi
- InChI=1S/C36H49N7O10/c1-20(2)30-34(51)39-24(18-21-9-11-22(44)12-10-21)31(48)37-19-28(45)41-15-3-6-25(41)32(49)38-23(13-14-29(46)47)35(52)43-17-5-8-27(43)36(53)42-16-4-7-26(42)33(50)40-30/h9-12,20,23-27,30,44H,3-8,13-19H2,1-2H3,(H,37,48)(H,38,49)(H,39,51)(H,40,50)(H,46,47)/t23-,24-,25-,26-,27-,30-/m0/s1
- Isomeric Smiles
- CC(C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N1)CCC(=O)O)CC5=CC=C(C=C5)O
- Cas Id
- Ob Score
- Mol Logp
- -0.9873
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glabrin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glabrin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glabrin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
glabrin d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
226980-47-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
226980-47-8
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(3S,9S,12S,21S,24S,27S)-21-[(4-hydroxyphenyl)methyl]-2,8,11,17,20,23,26-heptaoxo-24-propan-2-yl-1,7,10,16,19,22,25-heptazatetracyclo[25.3.0.03,7.012,16]triacontan-9-yl]propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(3S,9S,12S,21S,24S,27S)-21-[(4-hydroxyphenyl)methyl]-2,8,11,17,20,23,26-heptaoxo-24-propan-2-yl-1,7,10,16,19,22,25-heptazatetracyclo[25.3.0.03,7.012,16]triacontan-9-yl]propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:187802
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:187802
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
226980-47-83-[(3S,9S,12S,21S,24S,27S)-21-[(4-hydroxyphenyl)methyl]-2,8,11,17,20,23,26-heptaoxo-24-propan-2-yl-1,7,10,16,19,22,25-heptazatetracyclo[25.3.0.03,7.012,16]triacontan-9-yl]propanoic acidCHEBI:187802
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027851
Tcmid
8494
Pub Chem
15478862
Tcmbank
TCMBANKIN041594
Etcm Ingredient
Glabrin D
Itcmdb Generated
ITX-INGREDIENT-62C38B7668BC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H49N7O10/c1-20(2)30-34(51)39-24(18-21-9-11-22(44)12-10-21)31(48)37-19-28(45)41-15-3-6-25(41)32(49)38-23(13-14-29(46)47)35(52)43-17-5-8-27(43)36(53)42-16-4-7-26(42)33(50)40-30/h9-12,20,23-27,30,44H,3-8,13-19H2,1-2H3,(H,37,48)(H,38,49)(H,39,51)(H,40,50)(H,46,47)/t23-,24-,25-,26-,27-,30-/m0/s1
Mol Wt
739.8270000000002
Smiles
CC(C)C1C(=O)NC(C(=O)NCC(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)N4CCCC4C(=O)N1)CCC(=O)O)CC5=CC=C(C=C5)O
Mol Log P
-0.9872999999999919
In Ch Ikey
HUBKEBDFQLHLMX-CJQGIMJOSA-N
Mol2 Path
/TCM_database/2007_3d_all/08495.mol2
Reference
1858
Num Hdonors
6
Drug Likeness
0.209
Num Hacceptors
9
Isomeric Smiles
CC(C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N1)CCC(=O)O)CC5=CC=C(C=C5)O
Canonical Smiles
CC(C)C1C(=O)NC(C(=O)NCC(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)N4CCCC4C(=O)N1)CCC(=O)O)CC5=CC=C(C=C5)O
Herb Alias Names
3-[(3S,9S,12S,21S,24S,27S)-21-[(4-hydroxyphenyl)methyl]-2,8,11,17,20,23,26-heptaoxo-24-propan-2-yl-1,7,10,16,19,22,25-heptazatetracyclo[25.3.0.03,7.012,16]triacontan-9-yl]propanoic acid3-((3S,9S,12S,21S,24S,27S)-21-((4-hydroxyphenyl)methyl)-2,8,11,17,20,23,26-heptaoxo-24-propan-2-yl-1,7,10,16,19,22,25-heptazatetracyclo(25.3.0.03,7.012,16)triacontan-9-yl)propanoic acidCHEBI:187802226980-47-8
Molecular Weight
739.350
Molecular Weight
739.8 g/mol
Molecular Formula
C36H49N7O10
Molecular Formula
C36H49N7O10
Molecular Formula
C36H49N7O10
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.800
Quantitative Estimate Of Drug Likeness（Qed）
0.209