IngredientID 28127

Obaberine

C38H42N2O6

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Herb: 6Ingredient: 1Target: 1Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 28127
Core Entity Id: 34450
Source Entity Count: 1
Preferred Name: Obaberine
Name En
Pubchem Id: 100231
Smiles Canonical: CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)OC)OC)OC
Molecular Formula: C38H42N2O6
Molecular Weight: 622.7620
Inchikey: FBCXFKWMGIWMJQ-IHLOFXLRSA-N
Inchi: InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)18-24-9-12-31(41-3)33(19-24)45-27-10-7-23(8-11-27)17-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m1/s1
Isomeric Smiles: CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)OC)OC)OC
Cas Id: 1263-80-5
Ob Score
Mol Logp: 7.1624
Num H Donors: 0
Num H Acceptors: 8
Num Rotatable Bonds: 4
Drug Likeness: 0.2380
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Obaberine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Obaberine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Obaberine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

obaberine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(+)-obaberine

Role

alias

Source

HERB_v2

Preferred

Name

(+)-obaberine

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,14S)-6,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene

Role

alias

Source

HERB_v2

Preferred

Name

(1R,14S)-6,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene

Role

alias

Source

itcmdb_public

Preferred

Name

1263-80-5

Role

alias

Source

HERB_v2

Preferred

Name

1263-80-5

Role

alias

Source

itcmdb_public

Preferred

Name

6,6',7,12'-tetramethoxy-2,2'-dimethyloxyacanthan

Role

alias

Source

itcmdb_public

Preferred

Name

6,6',7,12'-tetramethoxy-2,2'-dimethyloxyacanthan

Role

alias

Source

HERB_v2

Preferred

Name

AC1L2OCJ

Role

alias

Source

itcmdb_public

Preferred

Name

AC1L2OCJ

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:7712

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:7712

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL464525

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL464525

Role

alias

Source

HERB_v2

Preferred

Name

NSC 269190

Role

alias

Source

HERB_v2

Preferred

Name

NSC 269190

Role

alias

Source

itcmdb_public

Preferred

Name

Oxyacanthan, 6,6'7,12'-tetramethoxy-2,2'-dimethyl-

Role

alias

Source

HERB_v2

Preferred

Name

Oxyacanthan, 6,6'7,12'-tetramethoxy-2,2'-dimethyl-

Role

alias

Source

itcmdb_public

Preferred

Name

obaberine

Role

alias

Source

TCMBank

Preferred

Name

三蕊莲桂;匍匐十大功劳;透明唐松草;小唐松草;透明唐松草*;黄小檗;狭叶唐松草

Role

TCM_name

Source

TCMBank

Preferred

Name

SAN RUI LIAN GUI; PU FU SHI DA GONG LAO; TOU MING TANG SONG CAO; XIAO TANG SONG CAO;HUANG XIAO BO; XIA YE TANG SONG CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Threestamen Dehaasia*; Creeping Mahonia; Lucid Meadowrue*; Low Meadowrue ; Lucid Meadowrue*; Yellow Barberry;Narrowleaf Meadowrue

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(+)-obaberine(1R,14S)-6,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene1263-80-56,6',7,12'-tetramethoxy-2,2'-dimethyloxyacanthanAC1L2OCJCHEBI:7712CHEMBL464525NSC 269190Oxyacanthan, 6,6'7,12'-tetramethoxy-2,2'-dimethyl-三蕊莲桂;匍匐十大功劳;透明唐松草;小唐松草;透明唐松草*;黄小檗;狭叶唐松草SAN RUI LIAN GUI; PU FU SHI DA GONG LAO; TOU MING TANG SONG CAO; XIAO TANG SONG CAO;HUANG XIAO BO; XIA YE TANG SONG CAOThreestamen Dehaasia*; Creeping Mahonia; Lucid Meadowrue*; Low Meadowrue ; Lucid Meadowrue*; Yellow Barberry;Narrowleaf Meadowrue

Cross References

Trusted external identifiers retained for this final record.

Cas

1263-80-5

Herb

HBIN037637

Npass

NPC63646

Tcmid

15872

Tcm Id

19187212522125321802492424925

Pub Chem

100231

Tcmbank

TCMBANKIN032545TCMBANKIN052692

Etcm Ingredient

Obaberine

Itcmdb Generated

ITX-INGREDIENT-AE1F491C524EITX-INGREDIENT-D0D0BCD90BB1

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)18-24-9-12-31(41-3)33(19-24)45-27-10-7-23(8-11-27)17-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m1/s1

Mol Wt

622.7620000000004

Cas Id

1263-80-5

Smiles

CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)OC)OC)OC

Mol Log P

7.162400000000011

In Ch Ikey

FBCXFKWMGIWMJQ-IHLOFXLRSA-N

Tcm Name

三蕊莲桂;匍匐十大功劳;透明唐松草;小唐松草;透明唐松草*;黄小檗;狭叶唐松草

Tcm Name2

SAN RUI LIAN GUI; PU FU SHI DA GONG LAO; TOU MING TANG SONG CAO; XIAO TANG SONG CAO;HUANG XIAO BO; XIA YE TANG SONG CAO

Mol2 Path

/TCM_database/2003_3d_all/6414.mol2

Reference

4658

Num Hdonors

Tcm Name En

Threestamen Dehaasia*; Creeping Mahonia; Lucid Meadowrue*; Low Meadowrue ; Lucid Meadowrue*; Yellow Barberry;Narrowleaf Meadowrue

Drug Likeness

0.238

Num Hacceptors

Isomeric Smiles

CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)OC)OC)OC

Canonical Smiles

CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)OC)OC)OC

Herb Alias Names

(+)-obaberine1263-80-5CHEMBL464525CHEBI:7712Oxyacanthan, 6,6'7,12'-tetramethoxy-2,2'-dimethyl-(1R,14S)-6,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaeneAC1L2OCJ6,6',7,12'-tetramethoxy-2,2'-dimethyloxyacanthanNSC 269190

Molecular Weight

622.300

Molecular Weight

622.75

Molecular Formula

C38H42N2O6

Molecular Formula

C38H42N2O6

Molecular Formula

C38H42N2O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.961

Quantitative Estimate Of Drug Likeness（Qed）

0.238