ITCMDBv1
IngredientID 21369

Heterophyllin b

C40H58N8O8

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Ingredient: 1Target: 9Links: 18
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21369
Core Entity Id
26939
Source Entity Count
1
Preferred Name
Heterophyllin b
Name En
Pubchem Id
102022989
Smiles Canonical
CCC(C)C1C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)N4CCCC4C(=O)N1)CC(C)C)CC5=CC=CC=C5
Molecular Formula
C40H58N8O8
Molecular Weight
778.9520
Inchikey
KYAVLJJQNUHRMR-PPLFBOPFSA-N
Inchi
InChI=1S/C40H58N8O8/c1-5-25(4)34-37(53)44-27(21-26-12-7-6-8-13-26)35(51)42-22-32(49)41-23-33(50)43-28(20-24(2)3)38(54)47-18-10-15-30(47)40(56)48-19-11-16-31(48)39(55)46-17-9-14-29(46)36(52)45-34/h6-8,12-13,24-25,27-31,34H,5,9-11,14-23H2,1-4H3,(H,41,49)(H,42,51)(H,43,50)(H,44,53)(H,45,52)/t25-,27-,28-,29-,30-,31-,34-/m0/s1
Isomeric Smiles
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N1)CC(C)C)CC5=CC=CC=C5
Cas Id
145459-19-4
Ob Score
Mol Logp
-0.0053
Num H Donors
5
Num H Acceptors
8
Num Rotatable Bonds
6
Drug Likeness
0.2650
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Heterophyllin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Heterophyllin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Heterophyllin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
heterophyllin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,9S,15S,24S,27S,30S)-24-benzyl-27-((2S)-butan-2-yl)-15-(2-methylpropyl)-1,7,13,16,19,22,25,28-octazatetracyclo(28.3.0.03,7.09,13)tritriacontane-2,8,14,17,20,23,26,29-octone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,9S,15S,24S,27S,30S)-24-benzyl-27-[(2S)-butan-2-yl]-15-(2-methylpropyl)-1,7,13,16,19,22,25,28-octazatetracyclo[28.3.0.03,7.09,13]tritriacontane-2,8,14,17,20,23,26,29-octone
Role
alias
Source
HERB_v2
Preferred
No
Name
145459-19-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
145459-19-4
Role
alias
Source
HERB_v2
Preferred
No
Name
1ST14907
Role
alias
Source
HERB_v2
Preferred
No
Name
1ST14907
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS030530179
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS030530179
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-53957
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-53957
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1476
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1476
Role
alias
Source
itcmdb_public
Preferred
No
Name
HeterophyllinB
Role
alias
Source
itcmdb_public
Preferred
No
Name
HeterophyllinB
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD22125018
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD22125018
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3S,9S,15S,24S,27S,30S)-24-benzyl-27-((2S)-butan-2-yl)-15-(2-methylpropyl)-1,7,13,16,19,22,25,28-octazatetracyclo(28.3.0.03,7.09,13)tritriacontane-2,8,14,17,20,23,26,29-octone(3S,9S,15S,24S,27S,30S)-24-benzyl-27-[(2S)-butan-2-yl]-15-(2-methylpropyl)-1,7,13,16,19,22,25,28-octazatetracyclo[28.3.0.03,7.09,13]tritriacontane-2,8,14,17,20,23,26,29-octone145459-19-41ST14907AKOS030530179DA-53957HY-N1476HeterophyllinBMFCD22125018

Cross References

Trusted external identifiers retained for this final record.

Cas
145459-19-4
Herb
HBIN029222
Npass
NPC148655
Tcm Id
3760
Pub Chem
102022989
Tcmbank
TCMBANKIN028595
Etcm Ingredient
Heterophyllin B
Itcmdb Generated
ITX-INGREDIENT-AEF64BB9BC7A

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C40H58N8O8/c1-5-25(4)34-37(53)44-27(21-26-12-7-6-8-13-26)35(51)42-22-32(49)41-23-33(50)43-28(20-24(2)3)38(54)47-18-10-15-30(47)40(56)48-19-11-16-31(48)39(55)46-17-9-14-29(46)36(52)45-34/h6-8,12-13,24-25,27-31,34H,5,9-11,14-23H2,1-4H3,(H,41,49)(H,42,51)(H,43,50)(H,44,53)(H,45,52)/t25-,27-,28-,29-,30-,31-,34-/m0/s1
Mol Wt
778.9519999999999
Cas Id
145459-19-4
Smiles
CCC(C)C1C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)N4CCCC4C(=O)N1)CC(C)C)CC5=CC=CC=C5
Mol Log P
-0.005299999999992977
In Ch Ikey
KYAVLJJQNUHRMR-PPLFBOPFSA-N
Num Hdonors
5
Drug Likeness
0.265
Num Hacceptors
8
Isomeric Smiles
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N1)CC(C)C)CC5=CC=CC=C5
Canonical Smiles
CCC(C)C1C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)N4CCCC4C(=O)N1)CC(C)C)CC5=CC=CC=C5
Herb Alias Names
145459-19-4(3S,9S,15S,24S,27S,30S)-24-benzyl-27-[(2S)-butan-2-yl]-15-(2-methylpropyl)-1,7,13,16,19,22,25,28-octazatetracyclo[28.3.0.03,7.09,13]tritriacontane-2,8,14,17,20,23,26,29-octoneHeterophyllinB(3S,9S,15S,24S,27S,30S)-24-benzyl-27-((2S)-butan-2-yl)-15-(2-methylpropyl)-1,7,13,16,19,22,25,28-octazatetracyclo(28.3.0.03,7.09,13)tritriacontane-2,8,14,17,20,23,26,29-octoneHY-N1476MFCD22125018AKOS0305301791ST14907DA-53957
Molecular Weight
778.440
Molecular Weight
778.94
Molecular Formula
C40H58N8O8
Molecular Formula
C40H58N8O8
Molecular Formula
C40H58N8O8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.875
Quantitative Estimate Of Drug Likeness（Qed）
0.265