Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26271
- Core Entity Id
- 32391
- Source Entity Count
- 1
- Preferred Name
- Methyl helicterate
- Name En
- Pubchem Id
- 21120946
- Smiles Canonical
- CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)COC(=O)C6=CC=CC=C6)C)(C)C)OC(=O)C)C)C(=O)OC
- Molecular Formula
- C40H56O6
- Molecular Weight
- 632.8820
- Inchikey
- MYBPKOKJNVOFNJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C40H56O6/c1-25(2)28-16-21-39(35(43)44-8)22-23-40(24-45-34(42)27-12-10-9-11-13-27)29(33(28)39)14-15-31-37(6)19-18-32(46-26(3)41)36(4,5)30(37)17-20-38(31,40)7/h9-13,28-33H,1,14-24H2,2-8H3
- Isomeric Smiles
- CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)COC(=O)C6=CC=CC=C6)C)(C)C)OC(=O)C)C)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 8.5858
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl helicterate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl helicterate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl helicterate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methyl helicterate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
102637-02-5
Role
alias
Source
HERB_v2
Preferred
No
Name
102637-02-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 9-acetyloxy-5a-(benzoyloxymethyl)-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 9-acetyloxy-5a-(benzoyloxymethyl)-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methylhelicterate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
102637-02-5methyl 9-acetyloxy-5a-(benzoyloxymethyl)-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylatemethylhelicterate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035250
Tcmid
1447131628
Pub Chem
211209465319671
Tcmbank
TCMBANKIN013842
Etcm Ingredient
Methyl helicterate
Itcmdb Generated
ITX-INGREDIENT-6E9119A0548A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H56O6/c1-25(2)28-16-21-39(35(43)44-8)22-23-40(24-45-34(42)27-12-10-9-11-13-27)29(33(28)39)14-15-31-37(6)19-18-32(46-26(3)41)36(4,5)30(37)17-20-38(31,40)7/h9-13,28-33H,1,14-24H2,2-8H3
Mol Wt
632.8820000000003
Smiles
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)COC(=O)C6=CC=CC=C6)C)(C)C)OC(=O)C)C)C(=O)OC
Mol Log P
8.585800000000006
In Ch Ikey
MYBPKOKJNVOFNJ-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.178
Num Hacceptors
6
Isomeric Smiles
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)COC(=O)C6=CC=CC=C6)C)(C)C)OC(=O)C)C)C(=O)OC
Canonical Smiles
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)COC(=O)C6=CC=CC=C6)C)(C)C)OC(=O)C)C)C(=O)OC
Herb Alias Names
methyl 9-acetyloxy-5a-(benzoyloxymethyl)-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate102637-02-5
Molecular Weight
632.410
Molecular Weight
632.9 g/mol
Molecular Formula
C40H56O6
Molecular Formula
C40H56O6
Molecular Formula
C40H56O6
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.843
Quantitative Estimate Of Drug Likeness（Qed）
0.178