IngredientID 13864

Cassaine

C24H39NO4

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13864
Core Entity Id: 18578
Source Entity Count: 1
Preferred Name: Cassaine
Name En
Pubchem Id: 5281267
Smiles Canonical: CC1C2C(CCC1=CC(=O)OCCN(C)C)C3(CCC(C(C3CC2=O)(C)C)O)C
Molecular Formula: C24H39NO4
Molecular Weight: 405.5790
Inchikey: GMHWATCMBXIANN-IOJUAHGHSA-N
Inchi: InChI=1S/C24H39NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17,19-20,22,27H,7-12,14H2,1-6H3/b16-13+/t15-,17-,19-,20-,22-,24+/m0/s1
Isomeric Smiles: C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CC[C@@H](C([C@@H]3CC2=O)(C)C)O)C
Cas Id
Ob Score
Mol Logp: 3.4561
Num H Donors: 1
Num H Acceptors: 5
Num Rotatable Bonds: 4
Drug Likeness: 0.5730
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Cassaine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cassaine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cassaine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

cassaine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

2-(dimethylamino)ethyl (2E)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate

Role

alias

Source

HERB_v2

Preferred

Name

2-(dimethylamino)ethyl (2E)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate

Role

alias

Source

itcmdb_public

Preferred

Name

468-76-8

Role

alias

Source

HERB_v2

Preferred

Name

468-76-8

Role

alias

Source

itcmdb_public

Preferred

Name

AC1NQYAR

Role

alias

Source

itcmdb_public

Preferred

Name

AC1NQYAR

Role

alias

Source

HERB_v2

Preferred

Name

Acetic acid, (dodecahydro-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-2(1H)-phenanthrenylidene)-, 2-(dimethylamino)ethyl ester, (1R-(1alpha,2E,4aalpha,4bbeta,7beta,8aalpha,10abeta))-

Role

alias

Source

itcmdb_public

Preferred

Name

Acetic acid, (dodecahydro-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-2(1H)-phenanthrenylidene)-, 2-(dimethylamino)ethyl ester, (1R-(1alpha,2E,4aalpha,4bbeta,7beta,8aalpha,10abeta))-

Role

alias

Source

HERB_v2

Preferred

Name

C08670

Role

alias

Source

HERB_v2

Preferred

Name

C08670

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:3454

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:3454

Role

alias

Source

HERB_v2

Preferred

Name

NSC-72302

Role

alias

Source

itcmdb_public

Preferred

Name

NSC-72302

Role

alias

Source

HERB_v2

Preferred

Name

Nervocidine

Role

alias

Source

HERB_v2

Preferred

Name

Nervocidine

Role

alias

Source

itcmdb_public

Preferred

Name

PQK203C49T

Role

alias

Source

HERB_v2

Preferred

Name

PQK203C49T

Role

alias

Source

itcmdb_public

Preferred

Name

几内亚格木;科特迪瓦格木

Role

TCM_name

Source

TCMBank

Preferred

Name

JI NEI YA GE MU;XIANG YA HAI AN GE MU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Red-water Tree;Ivory Coast Erythrophleum

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

2-(dimethylamino)ethyl (2E)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate468-76-8AC1NQYARAcetic acid, (dodecahydro-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-2(1H)-phenanthrenylidene)-, 2-(dimethylamino)ethyl ester, (1R-(1alpha,2E,4aalpha,4bbeta,7beta,8aalpha,10abeta))-C08670CHEBI:3454NSC-72302NervocidinePQK203C49T几内亚格木;科特迪瓦格木JI NEI YA GE MU;XIANG YA HAI AN GE MURed-water Tree;Ivory Coast Erythrophleum

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN019868

Npass

NPC122323

Tcmid

3278

Tcm Id

218175855

Pub Chem

5281267

Tcmbank

TCMBANKIN033115TCMBANKIN052862

Etcm Ingredient

Cassaine

Itcmdb Generated

ITX-INGREDIENT-26BA6FC60850ITX-INGREDIENT-EA44EA827CF7

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C24H39NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17,19-20,22,27H,7-12,14H2,1-6H3/b16-13+/t15-,17-,19-,20-,22-,24+/m0/s1

Mol Wt

405.5790000000002

Smiles

CC1C2C(CCC1=CC(=O)OCCN(C)C)C3(CCC(C(C3CC2=O)(C)C)O)C

Mol Log P

3.456100000000002

In Ch Ikey

GMHWATCMBXIANN-IOJUAHGHSA-N

Tcm Name

几内亚格木;科特迪瓦格木

Tcm Name2

JI NEI YA GE MU;XIANG YA HAI AN GE MU

Mol2 Path

/TCM_database/2003_3d_all/1234.mol2

Reference

661

Num Hdonors

Tcm Name En

Red-water Tree;Ivory Coast Erythrophleum

Drug Likeness

0.573

Num Hacceptors

Isomeric Smiles

C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CC[C@@H](C([C@@H]3CC2=O)(C)C)O)C

Canonical Smiles

CC1C2C(CCC1=CC(=O)OCCN(C)C)C3(CCC(C(C3CC2=O)(C)C)O)C

Herb Alias Names

468-76-8NervocidineCHEBI:3454PQK203C49T2-(dimethylamino)ethyl (2E)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetateC08670Acetic acid, (dodecahydro-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-2(1H)-phenanthrenylidene)-, 2-(dimethylamino)ethyl ester, (1R-(1alpha,2E,4aalpha,4bbeta,7beta,8aalpha,10abeta))-NSC-72302AC1NQYAR

Molecular Weight

405.290

Molecular Weight

405.6 g/mol

Molecular Formula

C24H39NO4

Molecular Formula

C24H39NO4

Molecular Formula

C24H39NO4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.880

Quantitative Estimate Of Drug Likeness（Qed）

0.559