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
- 16126
- Core Entity Id
- 21094
- Source Entity Count
- 1
- Preferred Name
- Dammar-20(21),24-diene-3beta,6alpha,12beta-triol
- Name En
- Pubchem Id
- 10027199
- Smiles Canonical
- CC(=CCCC(C)(C1C2CCC3C4(CCC(=O)C(C4CCC3(C2(CC1O)C)C)(C)C)C)O)C
- Molecular Formula
- C30H50O3
- Molecular Weight
- 458.7270
- Inchikey
- BRWOXWOYTSNQRP-HTSMUQQKSA-N
- Inchi
- InChI=1S/C30H50O3/c1-19(2)10-9-15-30(8,33)25-20-11-12-23-27(5)16-14-24(32)26(3,4)22(27)13-17-28(23,6)29(20,7)18-21(25)31/h10,20-23,25,31,33H,9,11-18H2,1-8H3/t20-,21+,22+,23-,25-,27+,28-,29-,30-/m1/s1
- Isomeric Smiles
- CC(=CCC[C@](C)([C@@H]1[C@H]2CC[C@@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@]3([C@@]2(C[C@@H]1O)C)C)(C)C)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 6.7088
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dammar-20(21),24-diene-3-beta,6-alpha,12-beta-triol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dammar-20(21),24-diene-3beta,6alpha,12beta-triol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dammar-20(21),24-diene-3beta,6alpha,12beta-triol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Dammar-20(21),24-diene-3-beta,6-alpha,12-beta-triol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022603
Tcmid
4616
Pub Chem
10027199
Etcm Ingredient
Dammar-20(21),24-diene-3-beta,6-alpha,12-beta-triol
Itcmdb Generated
ITX-INGREDIENT-3F29670E20A8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H50O3/c1-19(2)10-9-15-30(8,33)25-20-11-12-23-27(5)16-14-24(32)26(3,4)22(27)13-17-28(23,6)29(20,7)18-21(25)31/h10,20-23,25,31,33H,9,11-18H2,1-8H3/t20-,21+,22+,23-,25-,27+,28-,29-,30-/m1/s1
Mol Wt
458.7270000000003
Mol Log P
6.70880000000001
In Ch Ikey
BRWOXWOYTSNQRP-HTSMUQQKSA-N
Num Hdonors
2
Drug Likeness
0.46
Num Hacceptors
3
Isomeric Smiles
CC(=CCC[C@](C)([C@@H]1[C@H]2CC[C@@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@]3([C@@]2(C[C@@H]1O)C)C)(C)C)C)O)C
Canonical Smiles
CC(=CCCC(C)(C1C2CCC3C4(CCC(=O)C(C4CCC3(C2(CC1O)C)C)(C)C)C)O)C
Molecular Weight
458.380
Molecular Formula
C30H50O3
Molecular Formula
C30H50O3
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.938
Quantitative Estimate Of Drug Likeness（Qed）
0.435