ITCMDBv1
IngredientID 5330

(3s,5r,6r,7 e,9r)-5,6,9-trihydroxy-3-isopropyl-oxy-7-megastigmene

C16H30O4

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5330
Core Entity Id
9113
Source Entity Count
1
Preferred Name
(3s,5r,6r,7 e,9r)-5,6,9-trihydroxy-3-isopropyl-oxy-7-megastigmene
Name En
Pubchem Id
21574479
Smiles Canonical
CC(C)OC1CC(C(C(C1)(C)O)(C=CC(C)O)O)(C)C
Molecular Formula
C16H30O4
Molecular Weight
286.4120
Inchikey
QZDXENLUTLICBF-VTJWXBTDSA-N
Inchi
InChI=1S/C16H30O4/c1-11(2)20-13-9-14(4,5)16(19,8-7-12(3)17)15(6,18)10-13/h7-8,11-13,17-19H,9-10H2,1-6H3/b8-7+/t12-,13+,15-,16-/m1/s1
Isomeric Smiles
C[C@H](/C=C/[C@@]1([C@](C[C@H](CC1(C)C)OC(C)C)(C)O)O)O
Cas Id
Ob Score
Mol Logp
2.0191
Num H Donors
3
Num H Acceptors
4
Num Rotatable Bonds
4
Drug Likeness
0.6920
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(3S,5R,6R,7E,9R)-5,6,9-Trihydroxy-3-isopropyloxy-7-megastigmene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3s,5r,6r,7 e,9r)-5,6,9-trihydroxy-3-isopropyl-oxy-7-megastigmene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3s,5r,6r,7 e,9r)-5,6,9-trihydroxy-3-isopropyl-oxy-7-megastigmene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
派克夜香树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PA KE YE XIANG SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Parqui Cestrum
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3S,5R,6R,7E,9R)-5,6,9-Trihydroxy-3-isopropyloxy-7-megastigmene派克夜香树PA KE YE XIANG SHUParqui Cestrum

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009649
Tcmid
21737
Pub Chem
21574479
Tcmbank
TCMBANKIN007254
Itcmdb Generated
ITX-INGREDIENT-EDA8B6A8000D

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C16H30O4/c1-11(2)20-13-9-14(4,5)16(19,8-7-12(3)17)15(6,18)10-13/h7-8,11-13,17-19H,9-10H2,1-6H3/b8-7+/t12-,13+,15-,16-/m1/s1
Mol Wt
286.412
Mol Log P
2.019100000000001
In Ch Ikey
QZDXENLUTLICBF-VTJWXBTDSA-N
Tcm Name
派克夜香树
Tcm Name2
PA KE YE XIANG SHU
Mol2 Path
/TCM_database/2007_3d_all/21753.mol2
Reference
5327
Num Hdonors
3
Tcm Name En
Parqui Cestrum
Drug Likeness
0.692
Num Hacceptors
4
Isomeric Smiles
C[C@H](/C=C/[C@@]1([C@](C[C@H](CC1(C)C)OC(C)C)(C)O)O)O
Canonical Smiles
CC(C)OC1CC(C(C(C1)(C)O)(C=CC(C)O)O)(C)C
Molecular Formula
C16H30O4
Num Rotatable Bonds
4