ITCMDBv1
IngredientID 26918

Myricadiol

C30H50O2

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Target: 3Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
26918
Core Entity Id
33112
Source Entity Count
1
Preferred Name
Myricadiol
Name En
Pubchem Id
146157660
Smiles Canonical
CC1(CCC2(CC=C3C4(CCC5C(C(CCC5(C4CCC3(C2C1)C)C)O)(C)C)C)CO)C
Molecular Formula
C30H50O2
Molecular Weight
442.7280
Inchikey
RJAKLUPHSBOQNU-GCHNNGBASA-N
Inchi
InChI=1S/C30H50O2/c1-25(2)16-17-30(19-31)15-10-22-28(6)12-8-20-26(3,4)24(32)11-14-27(20,5)21(28)9-13-29(22,7)23(30)18-25/h10,20-21,23-24,31-32H,8-9,11-19H2,1-7H3/t20-,21+,23-,24-,27-,28+,29+,30-/m0/s1
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]4(C3=CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)(C)C)O
Cas Id
17884-88-7
Ob Score
13.5840
Mol Logp
7.1413
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
1
Drug Likeness
0.4240
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Myricadiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Myricadiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Myricadiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Myricadiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Myricadiol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3S,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,4aR,6aR,6aS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,4aR,6aR,6aS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
17884-88-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
17884-88-7
Role
alias
Source
HERB_v2
Preferred
No
Name
4A(2H)-PICENEMETHANOL, 1,3,4,5,6B,7,8,8A,9,10,11,12,12A,12B,13,14,14A,14B-OCTADECAHYDRO-10-HYDROXY-2,2,6B,9,9,12A,14A-HEPTAMETHYL-, (4AS,6BR,8AR,10S,12AR,12BR,14AS,14BS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4A(2H)-PICENEMETHANOL, 1,3,4,5,6B,7,8,8A,9,10,11,12,12A,12B,13,14,14A,14B-OCTADECAHYDRO-10-HYDROXY-2,2,6B,9,9,12A,14A-HEPTAMETHYL-, (4AS,6BR,8AR,10S,12AR,12BR,14AS,14BS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
89VO0CMD4F
Role
alias
Source
itcmdb_public
Preferred
No
Name
89VO0CMD4F
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSYWT
Role
alias
Source
TCMBank
Preferred
No
Name
D-Friedoolean-14-ene-3,28-diol, (3beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Friedoolean-14-ene-3,28-diol, (3beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Friedoolean-14-ene-3beta,28-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Friedoolean-14-ene-3beta,28-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80939122
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80939122
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4202103
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4202103
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-89VO0CMD4F
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-89VO0CMD4F
Role
alias
Source
itcmdb_public
Preferred
No
Name
isomyricadiol
Role
alias
Source
TCMBank
Preferred
No
Name
myricadiol
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3S,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol(3S,4aR,6aR,6aS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol17884-88-74A(2H)-PICENEMETHANOL, 1,3,4,5,6B,7,8,8A,9,10,11,12,12A,12B,13,14,14A,14B-OCTADECAHYDRO-10-HYDROXY-2,2,6B,9,9,12A,14A-HEPTAMETHYL-, (4AS,6BR,8AR,10S,12AR,12BR,14AS,14BS)-89VO0CMD4FAC1NSYWTD-Friedoolean-14-ene-3,28-diol, (3beta)-D-Friedoolean-14-ene-3beta,28-diolDTXSID80939122SCHEMBL4202103UNII-89VO0CMD4Fisomyricadiol

Cross References

Trusted external identifiers retained for this final record.

Cas
17884-88-7
Herb
HBIN036076
Tcmid
15146
Tcmsp
MOL003367MOL012096
Sym Map
SMIT05450SMIT16794
Pub Chem
14615766030842824979342
Tcmbank
TCMBANKIN000281
Etcm Ingredient
Myricadiol
Itcmdb Generated
ITX-INGREDIENT-81FF08046E31

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H50O2/c1-25(2)16-17-30(19-31)15-10-22-28(6)12-8-20-26(3,4)24(32)11-14-27(20,5)21(28)9-13-29(22,7)23(30)18-25/h10,20-21,23-24,31-32H,8-9,11-19H2,1-7H3/t20-,21+,23-,24-,27-,28+,29+,30-/m0/s1
Mol Wt
442.7280000000003
Cas Id
17884-88-7
Smiles
CC1(CCC2(CC=C3C4(CCC5C(C(CCC5(C4CCC3(C2C1)C)C)O)(C)C)C)CO)C
Mol Log P
7.14130000000001
Version
v1,v2
In Ch Ikey
RJAKLUPHSBOQNU-GCHNNGBASA-N
Ob Score
13.58413.5843855813.584386
Suppress
1
Num Hdonors
2
Drug Likeness
0.424
Num Hacceptors
2
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]4(C3=CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)(C)C)O
Molecule Weight
442.8
Canonical Smiles
CC1(CCC2(CC=C3C4(CCC5C(C(CCC5(C4CCC3(C2C1)C)C)O)(C)C)C)CO)C
Herb Alias Names
17884-88-7D-Friedoolean-14-ene-3beta,28-diolUNII-89VO0CMD4F89VO0CMD4F(3S,4aR,6aR,6aS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-olD-Friedoolean-14-ene-3,28-diol, (3beta)-4A(2H)-PICENEMETHANOL, 1,3,4,5,6B,7,8,8A,9,10,11,12,12A,12B,13,14,14A,14B-OCTADECAHYDRO-10-HYDROXY-2,2,6B,9,9,12A,14A-HEPTAMETHYL-, (4AS,6BR,8AR,10S,12AR,12BR,14AS,14BS)-SCHEMBL4202103DTXSID80939122
Molecular Weight
442.380
Molecular Weight
442.72
Molecular Formula
C30H50O2
Molecular Formula
C30H50O2
Molecular Formula
C30H50O2
Num Rotatable Bonds
1
Link Ingredient Id
5450.0
Fda Maximum Daily Dose (Fdamdd)
0.807
Quantitative Estimate Of Drug Likeness（Qed）
0.424