Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 80
- Core Entity Id
- 839
- Source Entity Count
- 1
- Preferred Name
- 21-methyldammara-18(28),22(29)-diene
- Name En
- Pubchem Id
- 5319570
- Smiles Canonical
- CC(CCC(=C)C1CCC2(C1CCC3C2(CCC4C3(CCCC4(C)C)C)C)C)C(=C)C
- Molecular Formula
- C31H52
- Molecular Weight
- 424.7570
- Inchikey
- NGCREPNVQWYIIF-SYBIKFEVSA-N
- Inchi
- InChI=1S/C31H52/c1-21(2)22(3)11-12-23(4)24-15-19-30(8)25(24)13-14-27-29(7)18-10-17-28(5,6)26(29)16-20-31(27,30)9/h22,24-27H,1,4,10-20H2,2-3,5-9H3/t22?,24-,25?,26?,27?,29+,30?,31-/m1/s1
- Isomeric Smiles
- CC(CCC(=C)[C@H]1CCC2(C1CCC3[C@]2(CCC4[C@@]3(CCCC4(C)C)C)C)C)C(=C)C
- Cas Id
- Ob Score
- Mol Logp
- 9.6102
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
21-Methyldammara-18(28),22(29)-diene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
21-methyldammara-18(28),22(29)-diene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
21-methyldammara-18(28),22(29)-diene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
21-methyldammara-18(28),22(29)-diene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003580
Npass
NPC148491
Tcmid
14274
Pub Chem
5319570
Tcmbank
TCMBANKIN012078
Etcm Ingredient
21-Methyldammara-18(28),22(29)-diene
Itcmdb Generated
ITX-INGREDIENT-051B4FFF2949
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H52/c1-21(2)22(3)11-12-23(4)24-15-19-30(8)25(24)13-14-27-29(7)18-10-17-28(5,6)26(29)16-20-31(27,30)9/h22,24-27H,1,4,10-20H2,2-3,5-9H3/t22?,24-,25?,26?,27?,29+,30?,31-/m1/s1
Mol Wt
424.7570000000003
Smiles
CC(CCC(=C)C1CCC2(C1CCC3C2(CCC4C3(CCCC4(C)C)C)C)C)C(=C)C
Mol Log P
9.610199999999997
In Ch Ikey
NGCREPNVQWYIIF-SYBIKFEVSA-N
Num Hdonors
0
Drug Likeness
0.385
Num Hacceptors
0
Isomeric Smiles
CC(CCC(=C)[C@H]1CCC2(C1CCC3[C@]2(CCC4[C@@]3(CCCC4(C)C)C)C)C)C(=C)C
Canonical Smiles
CC(CCC(=C)C1CCC2(C1CCC3C2(CCC4C3(CCCC4(C)C)C)C)C)C(=C)C
Molecular Weight
424.410
Molecular Formula
C31H52
Molecular Formula
C31H52
Molecular Formula
C31H52
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.676
Quantitative Estimate Of Drug Likeness（Qed）
0.385