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
- 44907
- Core Entity Id
- 87918
- Source Entity Count
- 1
- Preferred Name
- 12-O-(2-methylbutyroyl)phorbol-13-dodecanoate
- Name En
- Pubchem Id
- 162903444
- Smiles Canonical
- CCCCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)[C@H](C)CC)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
- Molecular Formula
- C37H58O8
- Molecular Weight
- 631.0000
- Inchikey
- HNUDFMQYCDPTHE-YFTUMPAPSA-N
- Inchi
- InChI=1S/C37H58O8/c1-8-10-11-12-13-14-15-16-17-18-29(39)45-37-30(34(37,6)7)27-20-26(22-38)21-35(42)28(19-24(4)31(35)40)36(27,43)25(5)32(37)44-33(41)23(3)9-2/h19-20,23,25,27-28,30,32,38,42-43H,8-18,21-22H2,1-7H3/t23-,25-,27+,28-,30-,32-,35-,36-,37-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 7.0000
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 17
- Drug Likeness
- Polar Surface Area
- 130.0000
- Molecular Volume
- 466.0000
- Alogp
- 7.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
12-O-(2-methylbutyroyl)phorbol-13-dodecanoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
12-O-(2-methylbutyroyl)phorbol-13-dodecanoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
巴豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Croton tiglium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3.泻下药(13-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
purgative medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.峻下逐水药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
drastic (purgative) water-expelling medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
巴豆Croton tiglium3.泻下药(13-13)purgative medicinal3.峻下逐水药(7-7)drastic (purgative) water-expelling medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN016660
Etcm Ingredient
12-O-(2-methylbutyroyl)phorbol-13-dodecanoate
Itcmdb Generated
ITX-INGREDIENT-EEA52A9876F8ITX-INGREDIENT-F46832A9E730
Attributes
Merged source attributes and domain-specific metadata.
Alog P
7
Smiles
[C@]12([H])[C@@](O[H])(C(=O)C(C([H])([H])[H])=C1[H])C([H])([H])C(C([H])([H])O[H])=C([H])[C@]3([H])[C@]2(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])=
O)[C@@](OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C4(C([H])([H])[H])C([H])([H])[H])[C@]34[H]
37 Flag
37
C Count
37
N Count
0
O Count
8
P Count
0
S Count
0
Tcm Name
巴豆
Mol2 Path
/TCM_database/3.泻下药(13-13)/3.峻下逐水药(7-7)/巴豆/Structures/12-O-(2-methylbutyroyl)phorbol-13-dodecanoate.mol2
Tcm Name En
Croton tiglium
Level1 Name
3.泻下药(13-13)
Level2 Name
3.峻下逐水药(7-7)
Num H Donors
3
Level1 Name En
purgative medicinal
Level2 Name En
drastic (purgative) water-expelling medicinal
Num H Acceptors
8
Molecular Weight
630.410
Molecular Volume
466
Molecular Weight
631
Molecular Formula
C37H58O8
Molecular Formula
C37H58O8
Num Rotatable Bonds
17
Molecular Polar Surface Area
130
Fda Maximum Daily Dose (Fdamdd)
0.830
Quantitative Estimate Of Drug Likeness（Qed）
0.114