ITCMDBv1
IngredientID 32020

Rosmanol

C20H26O5

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

Scalar fields from the final ingredient record.

Ingredient Id
32020
Core Entity Id
38779
Source Entity Count
1
Preferred Name
Rosmanol
Name En
Pubchem Id
13966122
Smiles Canonical
CC(C)C1=C(C(=C2C(=C1)C(C3C4C2(CCCC4(C)C)C(=O)O3)O)O)O
Molecular Formula
C20H26O5
Molecular Weight
346.4230
Inchikey
LCAZOMIGFDQMNC-FORWCCJISA-N
Inchi
InChI=1S/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,21-23H,5-7H2,1-4H3/t14-,16+,17-,20-/m0/s1
Isomeric Smiles
CC(C)C1=C(C(=C2C(=C1)[C@@H]([C@@H]3[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O)O
Cas Id
Ob Score
Mol Logp
3.2577
Num H Donors
3
Num H Acceptors
5
Num Rotatable Bonds
1
Drug Likeness
0.5370
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Rosmanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rosmanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rosmanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
rosmanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,8S,9S,10S)-3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,8S,9S,10S)-3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4bR,8aS,9S,10S)-3,4,10-Trihydroxy-2-isopropyl-8,8-dimethyl-6,7,8,8a,9,10-hexahydro-5H-9,4b-(epoxymethano)phenanthren-12-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4bR,8aS,9S,10S)-3,4,10-Trihydroxy-2-isopropyl-8,8-dimethyl-6,7,8,8a,9,10-hexahydro-5H-9,4b-(epoxymethano)phenanthren-12-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6beta,7alpha)-7,11,12-Trihydroxy-6,20-epoxyabieta-8(14),9(11),12-trien-20-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(6beta,7alpha)-7,11,12-Trihydroxy-6,20-epoxyabieta-8(14),9(11),12-trien-20-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-10,4A-(EPOXYMETHANO)PHENANTHREN-12-ONE, 1,3,4,9,10,10A-HEXAHYDRO-5,6,9-TRIHYDROXY-1,1-DIMETHYL-7-(1-METHYLETHYL)-, (4AR-(4A.ALPHA.,9.BETA.,10.ALPHA.,10A.BETA.))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-10,4a-(Epoxymethano)phenanthren-12-one, 1,3,4,9,10,10a-hexahydro-5,6,9-trihydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4aR,9S,10S,10aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-10,4a-(Epoxymethano)phenanthren-12-one, 1,3,4,9,10,10a-hexahydro-5,6,9-trihydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4aR,9S,10S,10aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-10,4a-(Epoxymethano)phenanthren-12-one, 1,3,4,9,10,10a-hexahydro-5,6,9-trihydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4ar-(4aalpha,9beta,10alpha,10abeta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
80225-53-2
Role
alias
Source
HERB_v2
Preferred
No
Name
80225-53-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
F25TV383OC
Role
alias
Source
itcmdb_public
Preferred
No
Name
F25TV383OC
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-F25TV383OC
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-F25TV383OC
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,8S,9S,10S)-3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one(4bR,8aS,9S,10S)-3,4,10-Trihydroxy-2-isopropyl-8,8-dimethyl-6,7,8,8a,9,10-hexahydro-5H-9,4b-(epoxymethano)phenanthren-12-one(6beta,7alpha)-7,11,12-Trihydroxy-6,20-epoxyabieta-8(14),9(11),12-trien-20-one2H-10,4A-(EPOXYMETHANO)PHENANTHREN-12-ONE, 1,3,4,9,10,10A-HEXAHYDRO-5,6,9-TRIHYDROXY-1,1-DIMETHYL-7-(1-METHYLETHYL)-, (4AR-(4A.ALPHA.,9.BETA.,10.ALPHA.,10A.BETA.))-2H-10,4a-(Epoxymethano)phenanthren-12-one, 1,3,4,9,10,10a-hexahydro-5,6,9-trihydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4aR,9S,10S,10aS)-2H-10,4a-(Epoxymethano)phenanthren-12-one, 1,3,4,9,10,10a-hexahydro-5,6,9-trihydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4ar-(4aalpha,9beta,10alpha,10abeta))-80225-53-2F25TV383OCUNII-F25TV383OC

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN042432
Npass
NPC126707
Tcmid
32642
Pub Chem
13966122
Tcmbank
TCMBANKIN032615
Etcm Ingredient
Rosmanol
Itcmdb Generated
ITX-INGREDIENT-AB8DFE73F5AC

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,21-23H,5-7H2,1-4H3/t14-,16+,17-,20-/m0/s1
Mol Wt
346.423
Smiles
CC(C)C1=C(C(=C2C(=C1)C(C3C4C2(CCCC4(C)C)C(=O)O3)O)O)O
Mol Log P
3.257700000000003
In Ch Ikey
LCAZOMIGFDQMNC-FORWCCJISA-N
Num Hdonors
3
Drug Likeness
0.537
Num Hacceptors
5
Isomeric Smiles
CC(C)C1=C(C(=C2C(=C1)[C@@H]([C@@H]3[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O)O
Canonical Smiles
CC(C)C1=C(C(=C2C(=C1)C(C3C4C2(CCCC4(C)C)C(=O)O3)O)O)O
Herb Alias Names
80225-53-2(4bR,8aS,9S,10S)-3,4,10-Trihydroxy-2-isopropyl-8,8-dimethyl-6,7,8,8a,9,10-hexahydro-5H-9,4b-(epoxymethano)phenanthren-12-oneUNII-F25TV383OCF25TV383OC(1R,8S,9S,10S)-3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one2H-10,4a-(Epoxymethano)phenanthren-12-one, 1,3,4,9,10,10a-hexahydro-5,6,9-trihydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4aR,9S,10S,10aS)-2H-10,4a-(Epoxymethano)phenanthren-12-one, 1,3,4,9,10,10a-hexahydro-5,6,9-trihydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4ar-(4aalpha,9beta,10alpha,10abeta))-(6beta,7alpha)-7,11,12-Trihydroxy-6,20-epoxyabieta-8(14),9(11),12-trien-20-one2H-10,4A-(EPOXYMETHANO)PHENANTHREN-12-ONE, 1,3,4,9,10,10A-HEXAHYDRO-5,6,9-TRIHYDROXY-1,1-DIMETHYL-7-(1-METHYLETHYL)-, (4AR-(4A.ALPHA.,9.BETA.,10.ALPHA.,10A.BETA.))-
Molecular Weight
346.180
Molecular Weight
346.4 g/mol
Molecular Formula
C20H26O5
Molecular Formula
C20H26O5
Molecular Formula
C20H26O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.524
Quantitative Estimate Of Drug Likeness（Qed）
0.537