IngredientID 9046

9(11)-dehydrohecogenin

C27H40O4

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9046
Core Entity Id: 13221
Source Entity Count: 1
Preferred Name: 9(11)-dehydrohecogenin
Name En
Pubchem Id: 15011079
Smiles Canonical: CC1CCC2(C(C3C(O2)CC4C3(C(=O)C=C5C4CCC6C5(CCC(C6)O)C)C)C)OC1
Molecular Formula: C27H40O4
Molecular Weight: 428.6130
Inchikey: YLZUMNXGXFXZNQ-SMCBIBCGSA-N
Inchi: InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h13,15-19,21-22,24,28H,5-12,14H2,1-4H3/t15-,16+,17+,18+,19-,21+,22+,24+,25+,26-,27-/m1/s1
Isomeric Smiles: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C=C5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1
Cas Id
Ob Score
Mol Logp: 4.8929
Num H Donors: 1
Num H Acceptors: 4
Num Rotatable Bonds: 0
Drug Likeness: 0.5970
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

9(11)-Dehydrohecogenin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

9(11)-Dehydrohecogenin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

9(11)-dehydrohecogenin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

9(11)-dehydrohecogenin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

无刺番麻

Role

TCM_name

Source

TCMBank

Preferred

Name

WU CI FAN MA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Spineless Agave

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S,2S,4S,5'R,6R,7S,8R,9S,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-10-one

Role

alias

Source

HERB_v2

Preferred

Name

(1S,2S,4S,5'R,6R,7S,8R,9S,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-10-one

Role

alias

Source

itcmdb_public

Preferred

Name

3514-26-9

Role

alias

Source

itcmdb_public

Preferred

Name

3514-26-9

Role

alias

Source

HERB_v2

Preferred

Name

9-Dehydrohecogenin

Role

alias

Source

HERB_v2

Preferred

Name

9-Dehydrohecogenin

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL4286279

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL4286279

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL17424618

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL17424618

Role

alias

Source

HERB_v2

Preferred

Name

Spirost-9(11)-en-12-one, 3-hydroxy-, (3beta,5alpha,25R)-

Role

alias

Source

HERB_v2

Preferred

Name

Spirost-9(11)-en-12-one, 3-hydroxy-, (3beta,5alpha,25R)-

Role

alias

Source

itcmdb_public

Preferred

Name

YLZUMNXGXFXZNQ-SMCBIBCGSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

YLZUMNXGXFXZNQ-SMCBIBCGSA-N

Role

alias

Source

HERB_v2

Preferred

Name

delta9(11)-Hecogenin

Role

alias

Source

HERB_v2

Preferred

Name

delta9(11)-Hecogenin

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

无刺番麻WU CI FAN MASpineless Agave(1S,2S,4S,5'R,6R,7S,8R,9S,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-10-one3514-26-99-DehydrohecogeninCHEMBL4286279SCHEMBL17424618Spirost-9(11)-en-12-one, 3-hydroxy-, (3beta,5alpha,25R)-YLZUMNXGXFXZNQ-SMCBIBCGSA-Ndelta9(11)-Hecogenin

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN013967

Npass

NPC92665

Tcmid

4927

Pub Chem

15011079

Tcmbank

TCMBANKIN046529

Etcm Ingredient

9(11)-Dehydrohecogenin

Itcmdb Generated

ITX-INGREDIENT-2400768191C4

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h13,15-19,21-22,24,28H,5-12,14H2,1-4H3/t15-,16+,17+,18+,19-,21+,22+,24+,25+,26-,27-/m1/s1

Mol Wt

428.6130000000003

Mol Log P

4.892900000000004

In Ch Ikey

YLZUMNXGXFXZNQ-SMCBIBCGSA-N

Tcm Name

无刺番麻

Tcm Name2

WU CI FAN MA

Mol2 Path

/TCM_database/2007_3d_all/04928.mol2

Reference

2503

Num Hdonors

Tcm Name En

Spineless Agave

Drug Likeness

0.597

Num Hacceptors

Isomeric Smiles

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C=C5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1

Canonical Smiles

CC1CCC2(C(C3C(O2)CC4C3(C(=O)C=C5C4CCC6C5(CCC(C6)O)C)C)C)OC1

Herb Alias Names

9-Dehydrohecogenindelta9(11)-Hecogenin3514-26-9Spirost-9(11)-en-12-one, 3-hydroxy-, (3beta,5alpha,25R)-CHEMBL4286279SCHEMBL17424618YLZUMNXGXFXZNQ-SMCBIBCGSA-N(1S,2S,4S,5'R,6R,7S,8R,9S,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-10-one

Molecular Weight

428.290

Molecular Weight

428.6 g/mol

Molecular Formula

C27H40O4

Molecular Formula

C27H40O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.945

Quantitative Estimate Of Drug Likeness（Qed）

0.550