IngredientID 27816

Nominine

C28H39NO

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 27816
Core Entity Id: 34101
Source Entity Count: 1
Preferred Name: Nominine
Name En
Pubchem Id: 11969862
Smiles Canonical: CC1CCC(C2(C1(CCC(=C)C2CC3=CNC4=CC=CC=C43)C)CCC=C(C)C)O
Molecular Formula: C28H39NO
Molecular Weight: 405.6260
Inchikey: BSSPRCKKWJRAJZ-HBDSXALQSA-N
Inchi: InChI=1S/C28H39NO/c1-19(2)9-8-15-28-24(17-22-18-29-25-11-7-6-10-23(22)25)20(3)14-16-27(28,5)21(4)12-13-26(28)30/h6-7,9-11,18,21,24,26,29-30H,3,8,12-17H2,1-2,4-5H3/t21-,24-,26+,27+,28-/m0/s1
Isomeric Smiles: C[C@H]1CC[C@H]([C@]2([C@@]1(CCC(=C)[C@@H]2CC3=CNC4=CC=CC=C43)C)CCC=C(C)C)O
Cas Id
Ob Score
Mol Logp: 7.2065
Num H Donors: 2
Num H Acceptors: 1
Num Rotatable Bonds: 5
Drug Likeness: 0.5070
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Nominine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Nominine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Nominine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Nominine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

山阳乌头

Role

TCM_name

Source

TCMBank

Preferred

Name

SHAN YANG WU TOU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Shanyang Monkshood*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-Nominine

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-Nominine

Role

alias

Source

HERB_v2

Preferred

Name

(1R,4S,4aR,8S,8aR)-8-(1H-indol-3-ylmethyl)-4,4a-dimethyl-7-methylidene-8a-(4-methylpent-3-enyl)-2,3,4,5,6,8-hexahydro-1H-naphthalen-1-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,4S,4aR,8S,8aR)-8-(1H-indol-3-ylmethyl)-4,4a-dimethyl-7-methylidene-8a-(4-methylpent-3-enyl)-2,3,4,5,6,8-hexahydro-1H-naphthalen-1-ol

Role

alias

Source

HERB_v2

Preferred

Name

1-Naphthalenol, decahydro-8-(1H-indol-3-ylmethyl)-4,4a-dimethyl-7-methylene-8a-(4-methyl-3-pentenyl)-, (1R,4S,4aR,8S,8aR)-rel-(+)-

Role

alias

Source

HERB_v2

Preferred

Name

1-Naphthalenol, decahydro-8-(1H-indol-3-ylmethyl)-4,4a-dimethyl-7-methylene-8a-(4-methyl-3-pentenyl)-, (1R,4S,4aR,8S,8aR)-rel-(+)-

Role

alias

Source

itcmdb_public

Preferred

Name

120991-21-1

Role

alias

Source

HERB_v2

Preferred

Name

120991-21-1

Role

alias

Source

itcmdb_public

Preferred

Name

8-[(1H-Indol-3-yl)methyl]-4,4a-dimethyl-7-methylidene-8a-(4-methylpent-3-en-1-yl)decahydronaphthalen-1-ol

Role

alias

Source

HERB_v2

Preferred

Name

8-[(1H-Indol-3-yl)methyl]-4,4a-dimethyl-7-methylidene-8a-(4-methylpent-3-en-1-yl)decahydronaphthalen-1-ol

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID40923628

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID40923628

Role

alias

Source

HERB_v2

Preferred

Name

Nominine (Aspergillus)

Role

alias

Source

HERB_v2

Preferred

Name

Nominine (Aspergillus)

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

山阳乌头SHAN YANG WU TOUShanyang Monkshood*(+)-Nominine(1R,4S,4aR,8S,8aR)-8-(1H-indol-3-ylmethyl)-4,4a-dimethyl-7-methylidene-8a-(4-methylpent-3-enyl)-2,3,4,5,6,8-hexahydro-1H-naphthalen-1-ol1-Naphthalenol, decahydro-8-(1H-indol-3-ylmethyl)-4,4a-dimethyl-7-methylene-8a-(4-methyl-3-pentenyl)-, (1R,4S,4aR,8S,8aR)-rel-(+)-120991-21-18-[(1H-Indol-3-yl)methyl]-4,4a-dimethyl-7-methylidene-8a-(4-methylpent-3-en-1-yl)decahydronaphthalen-1-olDTXSID40923628Nominine (Aspergillus)

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN037212

Npass

NPC69069

Tcmid

15649

Pub Chem

11969862180000

Tcmbank

TCMBANKIN042242

Etcm Ingredient

Nominine

Itcmdb Generated

ITX-INGREDIENT-C8A64728D885

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C28H39NO/c1-19(2)9-8-15-28-24(17-22-18-29-25-11-7-6-10-23(22)25)20(3)14-16-27(28,5)21(4)12-13-26(28)30/h6-7,9-11,18,21,24,26,29-30H,3,8,12-17H2,1-2,4-5H3/t21-,24-,26+,27+,28-/m0/s1

Mol Wt

405.6260000000002

Mol Log P

7.206500000000007

In Ch Ikey

BSSPRCKKWJRAJZ-HBDSXALQSA-N

Tcm Name

山阳乌头

Tcm Name2

SHAN YANG WU TOU

Mol2 Path

/TCM_database/2007_3d_all/15658.mol2

Reference

2690, 2691, 2692, 2693, 2694

Num Hdonors

Tcm Name En

Shanyang Monkshood*

Drug Likeness

0.507

Num Hacceptors

Isomeric Smiles

C[C@H]1CC[C@H]([C@]2([C@@]1(CCC(=C)[C@@H]2CC3=CNC4=CC=CC=C43)C)CCC=C(C)C)O

Canonical Smiles

CC1CCC(C2(C1(CCC(=C)C2CC3=CNC4=CC=CC=C43)C)CCC=C(C)C)O

Herb Alias Names

Nominine (Aspergillus)120991-21-1(1R,4S,4aR,8S,8aR)-8-(1H-indol-3-ylmethyl)-4,4a-dimethyl-7-methylidene-8a-(4-methylpent-3-enyl)-2,3,4,5,6,8-hexahydro-1H-naphthalen-1-ol(+)-NominineDTXSID409236281-Naphthalenol, decahydro-8-(1H-indol-3-ylmethyl)-4,4a-dimethyl-7-methylene-8a-(4-methyl-3-pentenyl)-, (1R,4S,4aR,8S,8aR)-rel-(+)-8-[(1H-Indol-3-yl)methyl]-4,4a-dimethyl-7-methylidene-8a-(4-methylpent-3-en-1-yl)decahydronaphthalen-1-ol

Molecular Weight

297.210

Molecular Weight

405.6 g/mol

Molecular Formula

C20H27NO

Molecular Formula

C28H39NO

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.945

Quantitative Estimate Of Drug Likeness（Qed）

0.695