ITCMDBv1
IngredientID 36993

Yibeissine

C27H41NO4

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Herb: 2Ingredient: 1Target: 5Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36993
Core Entity Id
44319
Source Entity Count
1
Preferred Name
Yibeissine
Name En
Pubchem Id
3083381
Smiles Canonical
CC1CC2C(C(C3(O2)CCC4C5CC(=O)C6CC(CCC6(C5C(C4=C3C)O)C)O)C)NC1
Molecular Formula
C27H41NO4
Molecular Weight
443.6280
Inchikey
NURPXYQPDMVKOY-RUKZUWONSA-N
Inchi
InChI=1S/C27H41NO4/c1-13-9-21-24(28-12-13)15(3)27(32-21)8-6-17-18-11-20(30)19-10-16(29)5-7-26(19,4)23(18)25(31)22(17)14(27)2/h13,15-19,21,23-25,28-29,31H,5-12H2,1-4H3/t13-,15+,16-,17-,18-,19+,21+,23+,24-,25-,26-,27-/m0/s1
Isomeric Smiles
C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC(=O)[C@H]6C[C@H](CC[C@@]6([C@H]5[C@H](C4=C3C)O)C)O)C)NC1
Cas Id
143502-51-6
Ob Score
10.6495
Mol Logp
3.2316
Num H Donors
3
Num H Acceptors
5
Num Rotatable Bonds
0
Drug Likeness
0.5010
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Yibeissine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Yibeissine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Yibeissine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Yibeissine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Yibeissine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3S,3'R,3'aS,4aS,6'S,6aS,6bS,7'aR,9R,11R,11aS,11bR)-3,11-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,3'R,3'aS,4aS,6'S,6aS,6bS,7'aR,9R,11R,11aS,11bR)-3,11-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
143502-51-6
Role
alias
Source
HERB_v2
Preferred
No
Name
143502-51-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
1ST179511
Role
alias
Source
HERB_v2
Preferred
No
Name
1ST179511
Role
alias
Source
itcmdb_public
Preferred
No
Name
22,26-imino-17,23-oxidojerv-12-en-6-oxo-3β,11α-diol
Role
alias
Source
TCMBank
Preferred
No
Name
3,11-Dihydroxy-5,6-dihydro-17,23-epoxyveratraman-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,11-Dihydroxy-5,6-dihydro-17,23-epoxyveratraman-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,11-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSSZ8
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040763650
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763650
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-68768
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-68768
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70931918
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70931918
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-27995
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-27995
Role
alias
Source
HERB_v2
Preferred
No
Name
Veratraman-6(5H)-one, 17,23-epoxy-3,11-dihydroxy-, (3beta,5alpha,11beta,23beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Veratraman-6(5H)-one, 17,23-epoxy-3,11-dihydroxy-, (3beta,5alpha,11beta,23beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
yibeissine
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3S,3'R,3'aS,4aS,6'S,6aS,6bS,7'aR,9R,11R,11aS,11bR)-3,11-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one143502-51-61ST17951122,26-imino-17,23-oxidojerv-12-en-6-oxo-3β,11α-diol3,11-Dihydroxy-5,6-dihydro-17,23-epoxyveratraman-6-one3,11-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-oneAC1NSSZ8AKOS040763650DA-68768DTXSID70931918MS-27995Veratraman-6(5H)-one, 17,23-epoxy-3,11-dihydroxy-, (3beta,5alpha,11beta,23beta)-

Cross References

Trusted external identifiers retained for this final record.

Cas
143502-51-6
Herb
HBIN048627
Npass
NPC113374
Tcmid
22891
Tcmsp
MOL010367
Sym Map
SMIT11423SMIT18265
Tcm Id
70
Pub Chem
3083381
Tcmbank
TCMBANKIN010795
Etcm Ingredient
Yibeissine
Itcmdb Generated
ITX-INGREDIENT-3C0BD6F5E563

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C27H41NO4/c1-13-9-21-24(28-12-13)15(3)27(32-21)8-6-17-18-11-20(30)19-10-16(29)5-7-26(19,4)23(18)25(31)22(17)14(27)2/h13,15-19,21,23-25,28-29,31H,5-12H2,1-4H3/t13-,15+,16-,17-,18-,19+,21+,23+,24-,25-,26-,27-/m0/s1
Mol Wt
443.6280000000002
Cas Id
143502-51-6
Smiles
CC1CC2C(C(C3(O2)CCC4C5CC(=O)C6CC(CCC6(C5C(C4=C3C)O)C)O)C)NC1
Mol Log P
3.231600000000001
Version
v1,v2
In Ch Ikey
NURPXYQPDMVKOY-RUKZUWONSA-N
Ob Score
10.64951910.6495191810.65
Suppress
1
Num Hdonors
3
Drug Likeness
0.501
Num Hacceptors
5
Isomeric Smiles
C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC(=O)[C@H]6C[C@H](CC[C@@]6([C@H]5[C@H](C4=C3C)O)C)O)C)NC1
Molecule Weight
443.69
Canonical Smiles
CC1CC2C(C(C3(O2)CCC4C5CC(=O)C6CC(CCC6(C5C(C4=C3C)O)C)O)C)NC1
Herb Alias Names
143502-51-6Veratraman-6(5H)-one, 17,23-epoxy-3,11-dihydroxy-, (3beta,5alpha,11beta,23beta)-(3S,3'R,3'aS,4aS,6'S,6aS,6bS,7'aR,9R,11R,11aS,11bR)-3,11-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one3,11-Dihydroxy-5,6-dihydro-17,23-epoxyveratraman-6-oneDTXSID70931918AKOS040763650DA-68768MS-279951ST179511
Molecular Weight
443.300
Molecular Weight
443.62
Molecular Formula
C27H41NO4
Molecular Formula
C27H41NO4
Molecular Formula
C27H41NO4
Num Rotatable Bonds
0
Link Ingredient Id
11423.0
Fda Maximum Daily Dose (Fdamdd)
0.872
Quantitative Estimate Of Drug Likeness（Qed）
0.501