Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38767
- Core Entity Id
- 67732
- Source Entity Count
- 1
- Preferred Name
- 15-o-methylcimigenol
- Name En
- Pubchem Id
- 5319556
- Smiles Canonical
- CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3OC)C)(C)C)O)C)O2)C(C)(C)O
- Molecular Formula
- C31H50O5
- Molecular Weight
- 502.7360
- Inchikey
- GMPKREGBYUOSKB-MYAOLYEBSA-N
- Inchi
- InChI=1S/C31H50O5/c1-17-15-18-23(26(4,5)33)36-31(35-18)22(17)27(6)13-14-30-16-29(30)12-11-21(32)25(2,3)19(29)9-10-20(30)28(27,7)24(31)34-8/h17-24,32-33H,9-16H2,1-8H3/t17?,18?,19?,20?,21-,22+,23-,24?,27+,28?,29+,30-,31?/m0/s1
- Isomeric Smiles
- CC1CC2[C@H](OC3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C(C7CCC6C4(C3OC)C)(C)C)O)C)O2)C(C)(C)O
- Cas Id
- Ob Score
- Mol Logp
- 5.3122
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
15-O-Methylcimigenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
15-o-methylcimigenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
15-o-methylcimigenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
15-o-methylcimigenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(9S,12R,14S,17R,18R,22S)-22-(2-hydroxypropan-2-yl)-2-methoxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9S,12R,14S,17R,18R,22S)-22-(2-hydroxypropan-2-yl)-2-methoxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228952
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228952
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(9S,12R,14S,17R,18R,22S)-22-(2-hydroxypropan-2-yl)-2-methoxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-olCHEBI:228952
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001712
Npass
NPC222603
Tcmid
14235
Pub Chem
5319556
Tcmbank
TCMBANKIN023104
Etcm Ingredient
15-O-Methylcimigenol
Itcmdb Generated
ITX-INGREDIENT-7B26C8F658F1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H50O5/c1-17-15-18-23(26(4,5)33)36-31(35-18)22(17)27(6)13-14-30-16-29(30)12-11-21(32)25(2,3)19(29)9-10-20(30)28(27,7)24(31)34-8/h17-24,32-33H,9-16H2,1-8H3/t17?,18?,19?,20?,21-,22+,23-,24?,27+,28?,29+,30-,31?/m0/s1
Mol Wt
502.7360000000003
Smiles
CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3OC)C)(C)C)O)C)O2)C(C)(C)O
Mol Log P
5.312200000000008
In Ch Ikey
GMPKREGBYUOSKB-MYAOLYEBSA-N
Num Hdonors
2
Drug Likeness
0.535
Num Hacceptors
5
Isomeric Smiles
CC1CC2[C@H](OC3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C(C7CCC6C4(C3OC)C)(C)C)O)C)O2)C(C)(C)O
Canonical Smiles
CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3OC)C)(C)C)O)C)O2)C(C)(C)O
Herb Alias Names
CHEBI:228952(9S,12R,14S,17R,18R,22S)-22-(2-hydroxypropan-2-yl)-2-methoxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-ol
Molecular Weight
502.370
Molecular Formula
C31H50O5
Molecular Formula
C31H50O5
Molecular Formula
C31H50O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.974
Quantitative Estimate Of Drug Likeness（Qed）
0.535