Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26995
- Core Entity Id
- 33196
- Source Entity Count
- 1
- Preferred Name
- Myrrhanol c
- Name En
- Pubchem Id
- 42608309
- Smiles Canonical
- CC(=CCCC1C2(CCC(C(C2CCC1(C)O)(C)C)O)C)CCC=C(C)CCC=C(C)CO
- Molecular Formula
- C30H52O3
- Molecular Weight
- 460.7430
- Inchikey
- KKOJENOIJUTRDK-FHILKHTASA-N
- Inchi
- InChI=1S/C30H52O3/c1-22(13-9-15-24(3)21-31)11-8-12-23(2)14-10-16-26-29(6)19-18-27(32)28(4,5)25(29)17-20-30(26,7)33/h11,14-15,25-27,31-33H,8-10,12-13,16-21H2,1-7H3/b22-11+,23-14+,24-15+/t25-,26?,27-,29-,30+/m0/s1
- Isomeric Smiles
- C/C(=C\CCC1[C@]2(CC[C@@H](C([C@@H]2CC[C@@]1(C)O)(C)C)O)C)/CC/C=C(\C)/CC/C=C(\C)/CO
- Cas Id
- Ob Score
- 39.9600
- Mol Logp
- 7.1226
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.3040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Myrrhanol C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Myrrhanol c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Myrrhanol c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
myrrhanol C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2R,4aR,6S,8aS)-1-((3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,6-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,4aR,6S,8aS)-1-((3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,6-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
350809-42-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
350809-42-6
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPR0106240001
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPR0106240001
Role
alias
Source
HERB_v2
Preferred
No
Name
Myrrhanol A
Role
alias
Source
HERB_v2
Preferred
No
Name
Myrrhanol A
Role
alias
Source
itcmdb_public
Preferred
No
Name
myrrhanol A acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
myrrhanol A acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
myrrhanol B
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,4aR,6S,8aS)-1-((3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,6-diol350809-42-6LMPR0106240001Myrrhanol Amyrrhanol A acetatemyrrhanol B
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036176HBIN036175
Npass
NPC124009
Tcmid
15200
Tcmsp
MOL001026
Sym Map
SMIT03507
Pub Chem
4260830957401582
Tcmbank
TCMBANKIN058900
Etcm Ingredient
myrrhanol C
Itcmdb Generated
ITX-INGREDIENT-DA6D3360CAA0
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H52O3/c1-22(13-9-15-24(3)21-31)11-8-12-23(2)14-10-16-26-29(6)19-18-27(32)28(4,5)25(29)17-20-30(26,7)33/h11,14-15,25-27,31-33H,8-10,12-13,16-21H2,1-7H3/b22-11+,23-14+,24-15+/t25-,26?,27-,29-,30+/m0/s1
Mol Wt
460.7430000000003
Smiles
CC(=CCCC1C2(CCC(C(C2CCC1(C)O)(C)C)O)C)CCC=C(C)CCC=C(C)CO
Mol Log P
7.122600000000011
Version
v1,v2
In Ch Ikey
KKOJENOIJUTRDK-FHILKHTASA-N
Ob Score
39.9639.96041593
Suppress
0
Num Hdonors
3
Drug Likeness
0.304
Num Hacceptors
3
Isomeric Smiles
C/C(=C\CCC1[C@]2(CC[C@@H](C([C@@H]2CC[C@@]1(C)O)(C)C)O)C)/CC/C=C(\C)/CC/C=C(\C)/CO
Molecule Weight
444.82
Canonical Smiles
CC(=CCCC1C2(CCC(C(C2CCC1(C)O)(C)C)O)C)CCC=C(C)CCC=C(C)CO
Herb Alias Names
Myrrhanol A(2R,4aR,6S,8aS)-1-((3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,6-diol(2R,4aR,6S,8aS)-1-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,6-diolmyrrhanol A acetateLMPR0106240001350809-42-6
Molecular Weight
444.400
Molecular Weight
460.7 g/mol
Molecular Formula
C30H52O2
Molecular Formula
C30H52O3
Molecular Formula
C30H52O3
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.963
Quantitative Estimate Of Drug Likeness（Qed）
0.352