IngredientID 15949

Cyclovirobuxeine a

C28H48N2O

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15949
Core Entity Id: 20896
Source Entity Count: 1
Preferred Name: Cyclovirobuxeine a
Name En
Pubchem Id: 384607
Smiles Canonical: CC(C1C(CC2(C1(CCC34C2C=CC5C3(C4)CCC(C5(C)C)N(C)C)C)C)O)N(C)C
Molecular Formula: C28H48N2O
Molecular Weight: 428.7050
Inchikey: UVWOWJBPZRXVCO-FUWUEERMSA-N
Inchi: InChI=1S/C28H48N2O/c1-18(29(6)7)23-19(31)16-26(5)21-11-10-20-24(2,3)22(30(8)9)12-13-27(20)17-28(21,27)15-14-25(23,26)4/h10-11,18-23,31H,12-17H2,1-9H3/t18-,19+,20-,21-,22-,23-,25+,26-,27+,28-/m0/s1
Isomeric Smiles: C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)N(C)C)C)C)O)N(C)C
Cas Id
Ob Score
Mol Logp: 5.0526
Num H Donors: 1
Num H Acceptors: 3
Num Rotatable Bonds: 3
Drug Likeness: 0.6370
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Cyclovirobuxeine A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cyclovirobuxeine A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Cyclovirobuxeine a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cyclovirobuxeine a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

多乳头黄杨

Role

TCM_name

Source

TCMBank

Preferred

Name

DUO RU TOU HUANG YANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Papillose Box*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S,3R,6S,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-((1S)-1-(dimethylamino)ethyl)-7,7,12,16-tetramethylpentacyclo(9.7.0.01,3.03,8.012,16)octadec-9-en-14-ol

Role

alias

Source

HERB_v2

Preferred

Name

(1S,3R,6S,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-en-14-ol

Role

alias

Source

itcmdb_public

Preferred

Name

7-(Dimethylamino)-1-(1-(dimethylamino)ethyl)-3a,6,6,12a-tetramethyl-2,3,3a,3b,5a,6,7,8,9,11,12,12a-dodecahydro-1H-cyclopenta(a)cyclopropa(e)phenanthren-2-ol

Role

alias

Source

itcmdb_public

Preferred

Name

7-(Dimethylamino)-1-(1-(dimethylamino)ethyl)-3a,6,6,12a-tetramethyl-2,3,3a,3b,5a,6,7,8,9,11,12,12a-dodecahydro-1H-cyclopenta(a)cyclopropa(e)phenanthren-2-ol

Role

alias

Source

HERB_v2

Preferred

Name

7727-91-5

Role

alias

Source

HERB_v2

Preferred

Name

7727-91-5

Role

alias

Source

itcmdb_public

Preferred

Name

9, 3,20-bis(dimethylamino)-4,4,14-trimethyl- [3.beta.,5.alpha.,16.alpha.,20S]-

Role

alias

Source

HERB_v2

Preferred

Name

9, 3,20-bis(dimethylamino)-4,4,14-trimethyl- [3.beta.,5.alpha.,16.alpha.,20S]-

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 674619

Role

alias

Source

HERB_v2

Preferred

Name

NSC 674619

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL2380888

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL2380888

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

多乳头黄杨DUO RU TOU HUANG YANGPapillose Box*(1S,3R,6S,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-((1S)-1-(dimethylamino)ethyl)-7,7,12,16-tetramethylpentacyclo(9.7.0.01,3.03,8.012,16)octadec-9-en-14-ol(1S,3R,6S,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-en-14-ol7-(Dimethylamino)-1-(1-(dimethylamino)ethyl)-3a,6,6,12a-tetramethyl-2,3,3a,3b,5a,6,7,8,9,11,12,12a-dodecahydro-1H-cyclopenta(a)cyclopropa(e)phenanthren-2-ol7727-91-59, 3,20-bis(dimethylamino)-4,4,14-trimethyl- [3.beta.,5.alpha.,16.alpha.,20S]-NSC 674619SCHEMBL2380888

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN022388

Tcmid

4541

Pub Chem

384607

Tcmbank

TCMBANKIN044065

Etcm Ingredient

Cyclovirobuxeine A

Itcmdb Generated

ITX-INGREDIENT-89F0207D6F8C

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C28H48N2O/c1-18(29(6)7)23-19(31)16-26(5)21-11-10-20-24(2,3)22(30(8)9)12-13-27(20)17-28(21,27)15-14-25(23,26)4/h10-11,18-23,31H,12-17H2,1-9H3/t18-,19+,20-,21-,22-,23-,25+,26-,27+,28-/m0/s1

Mol Wt

428.7050000000002

Mol Log P

5.052600000000006

In Ch Ikey

UVWOWJBPZRXVCO-FUWUEERMSA-N

Tcm Name

多乳头黄杨

Tcm Name2

DUO RU TOU HUANG YANG

Mol2 Path

/TCM_database/2007_3d_all/04542.mol2

Reference

5216

Num Hdonors

Tcm Name En

Papillose Box*

Drug Likeness

0.637

Num Hacceptors

Isomeric Smiles

C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)N(C)C)C)C)O)N(C)C

Canonical Smiles

CC(C1C(CC2(C1(CCC34C2C=CC5C3(C4)CCC(C5(C)C)N(C)C)C)C)O)N(C)C

Herb Alias Names

NSC 6746197727-91-57-(Dimethylamino)-1-(1-(dimethylamino)ethyl)-3a,6,6,12a-tetramethyl-2,3,3a,3b,5a,6,7,8,9,11,12,12a-dodecahydro-1H-cyclopenta(a)cyclopropa(e)phenanthren-2-olNSC674619(1S,3R,6S,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-((1S)-1-(dimethylamino)ethyl)-7,7,12,16-tetramethylpentacyclo(9.7.0.01,3.03,8.012,16)octadec-9-en-14-ol(1S,3R,6S,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-en-14-olSCHEMBL2380888NSC-6746199, 3,20-bis(dimethylamino)-4,4,14-trimethyl- [3.beta.,5.alpha.,16.alpha.,20S]-

Molecular Weight

428.380

Molecular Weight

428.7 g/mol

Molecular Formula

C28H48N2O

Molecular Formula

C28H48N2O

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.893

Quantitative Estimate Of Drug Likeness（Qed）

0.637