ITCMDBv1
IngredientID 8227

Bauer-7-ene-3beta-16alpha-diol

C30H50O2

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Herb: 2Ingredient: 1Target: 3Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8227
Core Entity Id
12317
Source Entity Count
1
Preferred Name
Bauer-7-ene-3beta-16alpha-diol
Name En
Pubchem Id
102119762
Smiles Canonical
CC1CCC2(C(CC3(C4=CCC5C(C(CCC5(C4CCC3(C2C1C)C)C)O)(C)C)C)O)C
Molecular Formula
C30H50O2
Molecular Weight
442.7280
Inchikey
RSBGODIKJNCIHA-FZFNGYGSSA-N
Inchi
InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)21-9-10-22-26(3,4)23(31)13-15-27(22,5)20(21)12-16-29(30,7)25(28)19(18)2/h9,18-20,22-25,31-32H,10-17H2,1-8H3/t18-,19+,20+,22+,23+,24-,25-,27-,28-,29+,30-/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@@H](C[C@@]3(C4=CC[C@@H]5[C@@]([C@H]4CC[C@]3([C@@H]2[C@H]1C)C)(CC[C@@H](C5(C)C)O)C)C)O)C
Cas Id
214351-30-1
Ob Score
16.4670
Mol Logp
6.9956
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
0
Drug Likeness
0.3970
Polar Surface Area
40.5000
Molecular Volume
Alogp

Names

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

Name
Bauer-7-Ene-3Beta-16Alpha-Diol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
7-baurene-3,16-diol; (3beta,16alpha)-form
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-baurene-3,16-diol; (3beta,16alpha)-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bauer-7-Ene-3Beta-16Alpha-Diol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bauer-7-ene-3-beta,16-alpha-diol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bauer-7-ene-3beta-16alpha-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bauer-7-ene-3beta-16alpha-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
bauer-7-ene-3beta-16alpha-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,4aR,6aS,6bS,8R,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,4aR,6aS,6bS,8R,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
16
Role
alias
Source
HERB_v2
Preferred
No
Name
16alpha-Hydroxybauerenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
16alpha-Hydroxybauerenol
Role
alias
Source
HERB_v2
Preferred
No
Name
16|A-Hydroxybauerenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
214351-30-1
Role
alias
Source
HERB_v2
Preferred
No
Name
214351-30-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
26-Norurs-7-ene-3,16-diol, 13-methyl-, (3beta,13alpha,14beta,16alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
26-Norurs-7-ene-3,16-diol, 13-methyl-, (3beta,13alpha,14beta,16alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
A,16
Role
alias
Source
HERB_v2
Preferred
No
Name
A-Hydroxybauerenol
Role
alias
Source
HERB_v2
Preferred
No
Name
A-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760953
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760953
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bauer-7-ene-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Bauer-7-ene-3|A,16|A-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601220079
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601220079
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-6900
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-6900
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8971
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N8971
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

7-baurene-3,16-diol; (3beta,16alpha)-formBauer-7-ene-3-beta,16-alpha-diol(3S,4aR,6aS,6bS,8R,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-diol1616alpha-Hydroxybauerenol16|A-Hydroxybauerenol214351-30-126-Norurs-7-ene-3,16-diol, 13-methyl-, (3beta,13alpha,14beta,16alpha)-A,16A-HydroxybauerenolA-diolAKOS040760953Bauer-7-ene-3Bauer-7-ene-3|A,16|A-diolDTXSID601220079FS-6900HY-N8971

Cross References

Trusted external identifiers retained for this final record.

Cas
214351-30-1
Herb
HBIN013059HBIN017626
Tcmid
2168
Tcmsp
MOL010040
Sym Map
SMIT11114
Tcm Id
7465
Pub Chem
102119762
Tcmbank
TCMBANKIN014530
Etcm Ingredient
Bauer-7-ene-3-beta,16-alpha-diol
Itcmdb Generated
ITX-INGREDIENT-97242BAFDEFF

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)21-9-10-22-26(3,4)23(31)13-15-27(22,5)20(21)12-16-29(30,7)25(28)19(18)2/h9,18-20,22-25,31-32H,10-17H2,1-8H3/t18-,19+,20+,22+,23+,24-,25-,27-,28-,29+,30-/m1/s1
Mol Wt
442.7280000000002
Cas Id
214351-30-1
Mol Log P
6.995600000000009
Version
v1,v2
In Ch Ikey
RSBGODIKJNCIHA-FZFNGYGSSA-N
Ob Score
16.46716.46720916.46720909
Suppress
0
Num Hdonors
2
Drug Likeness
0.397
Num Hacceptors
2
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@@H](C[C@@]3(C4=CC[C@@H]5[C@@]([C@H]4CC[C@]3([C@@H]2[C@H]1C)C)(CC[C@@H](C5(C)C)O)C)C)O)C
Molecule Weight
442.8
Canonical Smiles
CC1CCC2(C(CC3(C4=CCC5C(C(CCC5(C4CCC3(C2C1C)C)C)O)(C)C)C)O)C
Molecular Weight
442.380
Molecular Weight
442.72
Molecular Formula
C30H50O2
Molecular Formula
C30H50O2
Molecular Formula
C30H50O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.967
Quantitative Estimate Of Drug Likeness（Qed）
0.397