IngredientID 29044

Pandamine

C31H44N4O5

Relationship Network

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Herb: 6Ingredient: 1Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29044
Core Entity Id: 35468
Source Entity Count: 1
Preferred Name: Pandamine
Name En
Pubchem Id: 442576
Smiles Canonical: CCC(C)C(C(=O)NC1C(OC2=CC=C(C=C2)C(CNC(=O)C(NC1=O)CC3=CC=CC=C3)O)C(C)C)N(C)C
Molecular Formula: C31H44N4O5
Molecular Weight: 552.7160
Inchikey: STKZKAJIJHJDCQ-CVCFRWPJSA-N
Inchi: InChI=1S/C31H44N4O5/c1-7-20(4)27(35(5)6)31(39)34-26-28(19(2)3)40-23-15-13-22(14-16-23)25(36)18-32-29(37)24(33-30(26)38)17-21-11-9-8-10-12-21/h8-16,19-20,24-28,36H,7,17-18H2,1-6H3,(H,32,37)(H,33,38)(H,34,39)/t20-,24-,25?,26-,27-,28-/m0/s1
Isomeric Smiles: CC[C@H](C)[C@@H](C(=O)N[C@H]1[C@@H](OC2=CC=C(C=C2)C(CNC(=O)[C@@H](NC1=O)CC3=CC=CC=C3)O)C(C)C)N(C)C
Cas Id: 10233-81-5
Ob Score: 16.1470
Mol Logp: 2.4418
Num H Donors: 4
Num H Acceptors: 6
Num Rotatable Bonds: 8
Drug Likeness: 0.3990
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Pandamine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Pandamine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Pandamine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Pandamine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Pandamine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(2S,3S)-N-((3S,4S,7S,11R)-7-Benzyl-5,8,11-trihydroxy-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo(10.2.2)hexadeca-1(14),5,8,12,15-pentaen-4-yl)-2-(dimethylamino)-3-methylpentanimidate

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3S)-N-[(3S,4S,7S)-7-benzyl-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-2-(dimethylamino)-3-methylpentanamide

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3S)-N-[(3S,4S,7S)-7-benzyl-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-2-(dimethylamino)-3-methylpentanamide

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3S)-N-[(3S,4S,7S,11R)-7-Benzyl-5,8,11-trihydroxy-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaen-4-yl]-2-(dimethylamino)-3-methylpentanimidate

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3S)-N-[(6S,9S,10R)-6-benzyl-2-hydroxy-5,8-dioxo-10-propan-2-yl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-9-yl]-2-(dimethylamino)-3-methylpentanamide

Role

alias

Source

TCMBank

Preferred

Name

(2S,3S)-N-[(6S,9S,10S)-6-benzyl-2-hydroxy-10-isopropyl-5,8-dioxo-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-9-yl]-2-(dimethylamino)-3-methyl-pentanamide

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3S)-N-[(6S,9S,10S)-6-benzyl-2-hydroxy-10-isopropyl-5,8-dioxo-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-9-yl]-2-(dimethylamino)-3-methyl-pentanamide

Role

alias

Source

HERB_v2

Preferred

Name

10233-81-5

Role

alias

Source

itcmdb_public

Preferred

Name

10233-81-5

Role

alias

Source

HERB_v2

Preferred

Name

AC1L9D2W

Role

alias

Source

HERB_v2

Preferred

Name

AC1L9D2W

Role

alias

Source

itcmdb_public

Preferred

Name

AC1NSZFQ

Role

alias

Source

TCMBank

Preferred

Name

C10012

Role

alias

Source

itcmdb_public

Preferred

Name

C10012

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID70331878

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID70331878

Role

alias

Source

HERB_v2

Preferred

Name

pandamine

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(2S,3S)-N-((3S,4S,7S,11R)-7-Benzyl-5,8,11-trihydroxy-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo(10.2.2)hexadeca-1(14),5,8,12,15-pentaen-4-yl)-2-(dimethylamino)-3-methylpentanimidate(2S,3S)-N-[(3S,4S,7S)-7-benzyl-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-2-(dimethylamino)-3-methylpentanamide(2S,3S)-N-[(3S,4S,7S,11R)-7-Benzyl-5,8,11-trihydroxy-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaen-4-yl]-2-(dimethylamino)-3-methylpentanimidate(2S,3S)-N-[(6S,9S,10R)-6-benzyl-2-hydroxy-5,8-dioxo-10-propan-2-yl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-9-yl]-2-(dimethylamino)-3-methylpentanamide(2S,3S)-N-[(6S,9S,10S)-6-benzyl-2-hydroxy-10-isopropyl-5,8-dioxo-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-9-yl]-2-(dimethylamino)-3-methyl-pentanamide10233-81-5AC1L9D2WAC1NSZFQC10012DTXSID70331878

Cross References

Trusted external identifiers retained for this final record.

Cas

10233-81-5

Herb

HBIN038758

Tcmid

16590

Tcmsp

MOL005380

Sym Map

SMIT07152SMIT17099

Pub Chem

442576

Tcmbank

TCMBANKIN019433

Etcm Ingredient

Pandamine

Itcmdb Generated

ITX-INGREDIENT-FE7BAC351AD3

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C31H44N4O5/c1-7-20(4)27(35(5)6)31(39)34-26-28(19(2)3)40-23-15-13-22(14-16-23)25(36)18-32-29(37)24(33-30(26)38)17-21-11-9-8-10-12-21/h8-16,19-20,24-28,36H,7,17-18H2,1-6H3,(H,32,37)(H,33,38)(H,34,39)/t20-,24-,25?,26-,27-,28-/m0/s1

Mol Wt

552.7160000000001

Cas Id

10233-81-5

Smiles

CCC(C)C(C(=O)NC1C(OC2=CC=C(C=C2)C(CNC(=O)C(NC1=O)CC3=CC=CC=C3)O)C(C)C)N(C)C

Mol Log P

2.441800000000002

Version

v1,v2

In Ch Ikey

STKZKAJIJHJDCQ-CVCFRWPJSA-N

Ob Score

16.14716.14730316.14730319

Suppress

Num Hdonors

Drug Likeness

0.399

Num Hacceptors

Isomeric Smiles

CC[C@H](C)[C@@H](C(=O)N[C@H]1[C@@H](OC2=CC=C(C=C2)C(CNC(=O)[C@@H](NC1=O)CC3=CC=CC=C3)O)C(C)C)N(C)C

Molecule Weight

552.79

Canonical Smiles

CCC(C)C(C(=O)NC1C(OC2=CC=C(C=C2)C(CNC(=O)C(NC1=O)CC3=CC=CC=C3)O)C(C)C)N(C)C

Herb Alias Names

10233-81-5DTXSID70331878C10012(2S,3S)-N-[(3S,4S,7S)-7-benzyl-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-2-(dimethylamino)-3-methylpentanamide(2S,3S)-N-[(6S,9S,10S)-6-benzyl-2-hydroxy-10-isopropyl-5,8-dioxo-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-9-yl]-2-(dimethylamino)-3-methyl-pentanamideAC1L9D2W(2S,3S)-N-((3S,4S,7S,11R)-7-Benzyl-5,8,11-trihydroxy-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo(10.2.2)hexadeca-1(14),5,8,12,15-pentaen-4-yl)-2-(dimethylamino)-3-methylpentanimidate(2S,3S)-N-((6S,9S,10S)-6-benzyl-2-hydroxy-10-isopropyl-5,8-dioxo-11-oxa-4,7-diazabicyclo(10.2.2)hexadeca-1(14),12,15-trien-9-yl)-2-(dimethylamino)-3-methyl-pentanamide(2S,3S)-N-[(3S,4S,7S,11R)-7-Benzyl-5,8,11-trihydroxy-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaen-4-yl]-2-(dimethylamino)-3-methylpentanimidate

Molecular Weight

552.330

Molecular Weight

552.7

Molecular Formula

C31H44N4O5

Molecular Formula

C31H44N4O5

Molecular Formula

C31H44N4O5

Num Rotatable Bonds

Link Ingredient Id

7152.0

Fda Maximum Daily Dose (Fdamdd)

0.579

Quantitative Estimate Of Drug Likeness（Qed）

0.399