IngredientID 14123

Cevane

C27H45N

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Herb: 2Ingredient: 1Target: 5Links: 10

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 14123
Core Entity Id: 18867
Source Entity Count: 1
Preferred Name: Cevane
Name En
Pubchem Id: 131457
Smiles Canonical: CC1CCC2C(C3CCC4C5CCC6CCCCC6(C5CC4C3CN2C1)C)C
Molecular Formula: C27H45N
Molecular Weight: 383.6640
Inchikey: GRTNBDIOACKBEA-AABZRHAESA-N
Inchi: InChI=1S/C27H45N/c1-17-7-12-26-18(2)20-10-11-21-22-9-8-19-6-4-5-13-27(19,3)25(22)14-23(21)24(20)16-28(26)15-17/h17-26H,4-16H2,1-3H3/t17-,18+,19-,20+,21-,22-,23+,24+,25-,26-,27-/m0/s1
Isomeric Smiles: C[C@H]([C@H]1CC[C@@](CN1C)(C)O)[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O
Cas Id: 131984-89-9
Ob Score: 15.8460
Mol Logp: 4.3784
Num H Donors: 0
Num H Acceptors: 1
Num Rotatable Bonds: 0
Drug Likeness: 0.4540
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Cevane

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Cevane

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cevane

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cevane

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Pingbeinine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Pingbeinine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Pingbeinine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Pingbeinine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Pingbeinine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

cevane

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

cevane

Role

preferred

Source

TCMBank

Preferred

Yes

Name

平贝母

Role

TCM_name

Source

TCMBank

Preferred

Name

PING BEI MU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Ussuri Fritillary

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R,2S,6S,9S,10R,11S,14S,15S,18S,23S,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane

Role

alias

Source

HERB_v2

Preferred

Name

(1R,2S,6S,9S,10R,11S,14S,15S,18S,23S,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane

Role

alias

Source

itcmdb_public

Preferred

Name

(22S,25S)-5beta-cevanine

Role

alias

Source

TCMBank

Preferred

Name

(22S,25S)-5beta-cevanine

Role

alias

Source

HERB_v2

Preferred

Name

(22S,25S)-5beta-cevanine

Role

alias

Source

itcmdb_public

Preferred

Name

(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(1S)-1-[(2R,5R)-5-hydroxy-1,5-dimethyl-2-piperidinyl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

Role

alias

Source

TCMBank

Preferred

Name

(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(1S)-1-[(2R,5R)-5-hydroxy-1,5-dimethyl-2-piperidyl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

Role

alias

Source

TCMBank

Preferred

Name

(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(1S)-1-[(2R,5R)-5-hydroxy-1,5-dimethyl-piperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

Role

alias

Source

TCMBank

Preferred

Name

(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(1S)-1-[(2R,5R)-5-hydroxy-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

Role

alias

Source

HERB_v2

Preferred

Name

(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(1S)-1-[(2R,5R)-5-hydroxy-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

Role

alias

Source

itcmdb_public

Preferred

Name

131984-89-9

Role

alias

Source

itcmdb_public

Preferred

Name

131984-89-9

Role

alias

Source

TCMBank

Preferred

Name

131984-89-9

Role

alias

Source

HERB_v2

Preferred

Name

16,28-Secosolanid-5-ene-3,16,25-triol, 28-methyl-, (3beta,16beta,25beta)-

Role

alias

Source

TCMBank

Preferred

Name

16,28-Secosolanid-5-ene-3,16,25-triol, 28-methyl-, (3beta,16beta,25beta)-

Role

alias

Source

HERB_v2

Preferred

Name

16,28-Secosolanid-5-ene-3,16,25-triol, 28-methyl-, (3beta,16beta,25beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

37P8E5LJ3X

Role

alias

Source

itcmdb_public

Preferred

Name

37P8E5LJ3X

Role

alias

Source

HERB_v2

Preferred

Name

482-75-7

Role

alias

Source

itcmdb_public

Preferred

Name

482-75-7

Role

alias

Source

HERB_v2

Preferred

Name

AC1L2Z83

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:35651

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:35651

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:35651

Role

alias

Source

HERB_v2

Preferred

Name

Q15425269

Role

alias

Source

HERB_v2

Preferred

Name

Q15425269

Role

alias

Source

itcmdb_public

Preferred

Name

Q27116549

Role

alias

Source

HERB_v2

Preferred

Name

Q27116549

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-37P8E5LJ3X

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-37P8E5LJ3X

Role

alias

Source

HERB_v2

Preferred

Name

pingbeinine

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Pingbeinine平贝母PING BEI MUUssuri Fritillary(1R,2S,6S,9S,10R,11S,14S,15S,18S,23S,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane(22S,25S)-5beta-cevanine(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(1S)-1-[(2R,5R)-5-hydroxy-1,5-dimethyl-2-piperidinyl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(1S)-1-[(2R,5R)-5-hydroxy-1,5-dimethyl-2-piperidyl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(1S)-1-[(2R,5R)-5-hydroxy-1,5-dimethyl-piperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(1S)-1-[(2R,5R)-5-hydroxy-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol131984-89-916,28-Secosolanid-5-ene-3,16,25-triol, 28-methyl-, (3beta,16beta,25beta)-37P8E5LJ3X482-75-7AC1L2Z83CHEBI:35651Q15425269Q27116549UNII-37P8E5LJ3X

Cross References

Trusted external identifiers retained for this final record.

Cas

131984-89-9

Herb

HBIN020177HBIN039953

Npass

NPC24818

Tcmid

17367

Tcmsp

MOL010179MOL010184

Sym Map

SMIT11247SMIT11250SMIT17222

Tcm Id

1732

Pub Chem

1314576857495

Tcmbank

TCMBANKIN023998TCMBANKIN041768

Etcm Ingredient

Pingbeininecevane

Itcmdb Generated

ITX-INGREDIENT-A502FB603FC3ITX-INGREDIENT-C47C81B220AA

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C27H45N/c1-17-7-12-26-18(2)20-10-11-21-22-9-8-19-6-4-5-13-27(19,3)25(22)14-23(21)24(20)16-28(26)15-17/h17-26H,4-16H2,1-3H3/t17-,18+,19-,20+,21-,22-,23+,24+,25-,26-,27-/m0/s1InChI=1S/C28H47NO3/c1-17(23-10-11-26(2,32)16-29(23)5)25-24(31)15-22-20-7-6-18-14-19(30)8-12-27(18,3)21(20)9-13-28(22,25)4/h6,17,19-25,30-32H,7-16H2,1-5H3/t17-,19+,20-,21+,22+,23-,24+,25+,26-,27+,28+/m1/s1

Mol Wt

383.6640000000002445.6880000000003

Cas Id

131984-89-9

Smiles

CC1CCC2C(C3CCC4C5CCC6CCCCC6(C5CC4C3CN2C1)C)C

Mol Log P

4.3784000000000056.621600000000008

Version

v1,v2

In Ch Ikey

GRTNBDIOACKBEA-AABZRHAESA-NJTBAWWCDNDKCDH-NCGAYPANSA-N

Ob Score

15.84615.8460127115.84601316.85216.8523317516.852332

Suppress

Tcm Name

平贝母

Tcm Name2

PING BEI MU

Mol2 Path

/TCM_database/2007_3d_all/17381.mol2

Reference

3227

Num Hdonors

Tcm Name En

Ussuri Fritillary

Drug Likeness

0.4540.552

Num Hacceptors

Isomeric Smiles

C[C@H]([C@H]1CC[C@@](CN1C)(C)O)[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)OC[C@H]1CC[C@H]2[C@@H]([C@H]3CC[C@H]4[C@@H]5CC[C@@H]6CCCC[C@@]6([C@H]5C[C@H]4[C@@H]3CN2C1)C)C

Molecule Weight

383.73445.76

Canonical Smiles

CC(C1CCC(CN1C)(C)O)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)OCC1CCC2C(C3CCC4C5CCC6CCCCC6(C5CC4C3CN2C1)C)C

Herb Alias Names

(22S,25S)-5beta-cevanineCHEBI:35651(1R,2S,6S,9S,10R,11S,14S,15S,18S,23S,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane482-75-7Q27116549

Molecular Weight

383.360445.360

Molecular Weight

445.68

Molecular Formula

C27H45NC28H47NO3

Molecular Formula

C28H47NO3

Molecular Formula

C27H45NC28H47NO3

Num Rotatable Bonds

Link Ingredient Id

11250.0

Fda Maximum Daily Dose (Fdamdd)

0.4120.901

Quantitative Estimate Of Drug Likeness（Qed）

0.4540.552