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
- 6195
- Core Entity Id
- 10068
- Source Entity Count
- 1
- Preferred Name
- 4-methyl-7-ergosta-8,24(28)-diene
- Name En
- Pubchem Id
- 5319639
- Smiles Canonical
- CC1CCCC2(C1CCC3=C2CCC4(C3CCC4C(C)CCC(=C)C(C)C)C)C
- Molecular Formula
- C29H48
- Molecular Weight
- 396.7030
- Inchikey
- AFAORUFDEOMGAB-IETUSMCYSA-N
- Inchi
- InChI=1S/C29H48/c1-19(2)20(3)10-11-22(5)25-14-15-26-23-12-13-24-21(4)9-8-17-28(24,6)27(23)16-18-29(25,26)7/h19,21-22,24-26H,3,8-18H2,1-2,4-7H3/t21?,22?,24?,25-,26?,28+,29-/m1/s1
- Isomeric Smiles
- CC1CCC[C@]2(C1CCC3=C2CC[C@]4(C3CC[C@@H]4C(C)CCC(=C)C(C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 8.9741
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-methyl-7-ergosta-8,24(28)-diene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-methyl-7-ergosta-8,24(28)-diene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-methyl-7-ergosta-8,24(28)-diene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010675
Npass
NPC115570
Tcmid
14407
Pub Chem
5319639
Tcmbank
TCMBANKIN015819
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H48/c1-19(2)20(3)10-11-22(5)25-14-15-26-23-12-13-24-21(4)9-8-17-28(24,6)27(23)16-18-29(25,26)7/h19,21-22,24-26H,3,8-18H2,1-2,4-7H3/t21?,22?,24?,25-,26?,28+,29-/m1/s1
Mol Wt
396.7030000000002
Smiles
CC1CCCC2(C1CCC3=C2CCC4(C3CCC4C(C)CCC(=C)C(C)C)C)C
Mol Log P
8.974100000000004
In Ch Ikey
AFAORUFDEOMGAB-IETUSMCYSA-N
Num Hdonors
0
Drug Likeness
0.407
Num Hacceptors
0
Isomeric Smiles
CC1CCC[C@]2(C1CCC3=C2CC[C@]4(C3CC[C@@H]4C(C)CCC(=C)C(C)C)C)C
Canonical Smiles
CC1CCCC2(C1CCC3=C2CCC4(C3CCC4C(C)CCC(=C)C(C)C)C)C
Molecular Formula
C29H48
Molecular Formula
C29H48
Num Rotatable Bonds
5