IngredientID 13863

Cassaidine

C24H41NO4

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 4Ingredient: 1Links: 4

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13863
Core Entity Id: 18577
Source Entity Count: 1
Preferred Name: Cassaidine
Name En
Pubchem Id: 5281266
Smiles Canonical: CC1C2C(CCC1=CC(=O)OCCN(C)C)C3(CCC(C(C3CC2O)(C)C)O)C
Molecular Formula: C24H41NO4
Molecular Weight: 407.5950
Inchikey: JKPVSFQJGXEMSU-CHEGSHICSA-N
Inchi: InChI=1S/C24H41NO4/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/h13,15,17-20,22,26-27H,7-12,14H2,1-6H3/b16-13+/t15-,17-,18-,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]3C[C@@H]2O)(C)C)O)C
Cas Id
Ob Score
Mol Logp: 3.2479
Num H Donors: 2
Num H Acceptors: 5
Num Rotatable Bonds: 4
Drug Likeness: 0.5530
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Cassaidine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cassaidine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cassaidine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

cassaidine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

26296-41-3

Role

alias

Source

itcmdb_public

Preferred

Name

26296-41-3

Role

alias

Source

HERB_v2

Preferred

Name

5KJ90W8Y3M

Role

alias

Source

itcmdb_public

Preferred

Name

5KJ90W8Y3M

Role

alias

Source

HERB_v2

Preferred

Name

8beta-Podocarpane-delta13,alpha-acetic acid, 3beta,7beta-dihydroxy-14alpha-methyl-, 2-(dimethylamino)ethyl ester, (E)-

Role

alias

Source

HERB_v2

Preferred

Name

8beta-Podocarpane-delta13,alpha-acetic acid, 3beta,7beta-dihydroxy-14alpha-methyl-, 2-(dimethylamino)ethyl ester, (E)-

Role

alias

Source

itcmdb_public

Preferred

Name

Acetic acid, 2-((1R,4aS,4bR,7S,8aR,10S,10aS)-dodecahydro-7,10-dihydroxy-1,4b,8,8-tetramethyl-2(1H)-phenanthrenylidene)-, 2-(dimethylamino)ethyl ester, (2E)-

Role

alias

Source

itcmdb_public

Preferred

Name

Acetic acid, 2-((1R,4aS,4bR,7S,8aR,10S,10aS)-dodecahydro-7,10-dihydroxy-1,4b,8,8-tetramethyl-2(1H)-phenanthrenylidene)-, 2-(dimethylamino)ethyl ester, (2E)-

Role

alias

Source

HERB_v2

Preferred

Name

C08669

Role

alias

Source

HERB_v2

Preferred

Name

C08669

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:3453

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:3453

Role

alias

Source

itcmdb_public

Preferred

Name

Cassaidine [MI]

Role

alias

Source

itcmdb_public

Preferred

Name

Cassaidine [MI]

Role

alias

Source

HERB_v2

Preferred

Name

UNII-5KJ90W8Y3M

Role

alias

Source

HERB_v2

Preferred

Name

UNII-5KJ90W8Y3M

Role

alias

Source

itcmdb_public

Preferred

Name

科特迪瓦格木;叶香格木;几内亚格木

Role

TCM_name

Source

TCMBank

Preferred

Name

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

Role

TCM_name2

Source

TCMBank

Preferred

Name

Ivory Coast Erythrophleum;Fragrant ErythrophIeum ;Red-water Tree

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,10S,10aS)-7,10-dihydroxy-1,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]acetate26296-41-35KJ90W8Y3M8beta-Podocarpane-delta13,alpha-acetic acid, 3beta,7beta-dihydroxy-14alpha-methyl-, 2-(dimethylamino)ethyl ester, (E)-Acetic acid, 2-((1R,4aS,4bR,7S,8aR,10S,10aS)-dodecahydro-7,10-dihydroxy-1,4b,8,8-tetramethyl-2(1H)-phenanthrenylidene)-, 2-(dimethylamino)ethyl ester, (2E)-C08669CHEBI:3453Cassaidine [MI]UNII-5KJ90W8Y3M科特迪瓦格木;叶香格木;几内亚格木XIANG YA HAI AN GE MU;YE XIANG GE MU;JI NEI YA GE MUIvory Coast Erythrophleum;Fragrant ErythrophIeum ;Red-water Tree

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN019867

Npass

NPC88173

Tcmid

3277

Tcm Id

21815218165856

Pub Chem

5281266

Tcmbank

TCMBANKIN029729TCMBANKIN052863

Etcm Ingredient

Cassaidine

Itcmdb Generated

ITX-INGREDIENT-34ED6D832129ITX-INGREDIENT-895D56E7EBD1

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C24H41NO4/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/h13,15,17-20,22,26-27H,7-12,14H2,1-6H3/b16-13+/t15-,17-,18-,19-,20-,22-,24+/m0/s1

Mol Wt

407.5950000000001

Smiles

CC1C2C(CCC1=CC(=O)OCCN(C)C)C3(CCC(C(C3CC2O)(C)C)O)C

Mol Log P

3.247900000000002

In Ch Ikey

JKPVSFQJGXEMSU-CHEGSHICSA-N

Tcm Name

科特迪瓦格木;叶香格木;几内亚格木

Tcm Name2

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

Mol2 Path

/TCM_database/2003_3d_all/1233.mol2

Reference

661

Num Hdonors

Tcm Name En

Ivory Coast Erythrophleum;Fragrant ErythrophIeum ;Red-water Tree

Drug Likeness

0.553

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]3C[C@@H]2O)(C)C)O)C

Canonical Smiles

CC1C2C(CCC1=CC(=O)OCCN(C)C)C3(CCC(C(C3CC2O)(C)C)O)C

Herb Alias Names

Cassaidine [MI]26296-41-3UNII-5KJ90W8Y3M5KJ90W8Y3MAcetic acid, 2-((1R,4aS,4bR,7S,8aR,10S,10aS)-dodecahydro-7,10-dihydroxy-1,4b,8,8-tetramethyl-2(1H)-phenanthrenylidene)-, 2-(dimethylamino)ethyl ester, (2E)-2-(dimethylamino)ethyl (2E)-2-[(1R,4aS,4bR,7S,8aR,10S,10aS)-7,10-dihydroxy-1,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]acetate8beta-Podocarpane-delta13,alpha-acetic acid, 3beta,7beta-dihydroxy-14alpha-methyl-, 2-(dimethylamino)ethyl ester, (E)-C08669CHEBI:3453

Molecular Weight

407.300

Molecular Weight

407.6 g/mol

Molecular Formula

C24H41NO4

Molecular Formula

C24H41NO4

Molecular Formula

C24H41NO4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.875

Quantitative Estimate Of Drug Likeness（Qed）

0.540