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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29724
- Core Entity Id
- 36220
- Source Entity Count
- 1
- Preferred Name
- Phorbol caprate,tiglate
- Name En
- Pubchem Id
- 5281391
- Smiles Canonical
- CCCCCCCCCC(=O)OC12C(C1(C)C)C3C=C(CC4(C(C3(C(C2OC(=O)C(=CC)C)C)O)C=C(C4=O)C)O)CO
- Molecular Formula
- C35H52O8
- Molecular Weight
- 600.7930
- Inchikey
- QWYNFKKVBDGBLL-KFWZAFQTSA-N
- Inchi
- InChI=1S/C35H52O8/c1-8-10-11-12-13-14-15-16-27(37)43-35-28(32(35,6)7)25-18-24(20-36)19-33(40)26(17-22(4)29(33)38)34(25,41)23(5)30(35)42-31(39)21(3)9-2/h9,17-18,23,25-26,28,30,36,40-41H,8,10-16,19-20H2,1-7H3/b21-9+/t23-,25+,26-,28-,30-,33-,34-,35-/m1/s1
- Isomeric Smiles
- CCCCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)/C(=C/C)/C)C)O)C=C(C4=O)C)O)CO
- Cas Id
- 59086-92-9
- Ob Score
- 26.6778
- Mol Logp
- 5.1388
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.1220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phorbol Caprate, Tiglate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phorbol caprate, tiglate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Phorbol caprate,tiglate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phorbol caprate,tiglate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl decanoate
Role
alias
Source
TCMBank
Preferred
No
Name
(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl decanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl decanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
59086-92-9
Role
alias
Source
TCMBank
Preferred
No
Name
59086-92-9
Role
alias
Source
HERB_v2
Preferred
No
Name
59086-92-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-beta,1b-alpha,4,4a,7a-beta,7b,8,9,9a-decahydro-4a-alpha,7b-beta,9-alpha,9a-beta-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-beta-tetramethyl-, 9a-decanoate 9-(2-methylcrotonate)
Role
alias
Source
TCMBank
Preferred
No
Name
5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-beta,1b-alpha,4,4a,7a-beta,7b,8,9,9a-decahydro-4a-alpha,7b-beta,9-alpha,9a-beta-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-beta-tetramethyl-, 9a-decanoate 9-(2-methylcrotonate)
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-beta,1b-alpha,4,4a,7a-beta,7b,8,9,9a-decahydro-4a-alpha,7b-beta,9-alpha,9a-beta-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-beta-tetramethyl-, 9a-decanoate 9-(2-methylcrotonate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09157
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28366
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:28366
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:28366
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 262642
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 262642
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phorbol 12-tiglate 13-decanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phorbol 12-tiglate 13-decanoate
Role
alias
Source
TCMBank
Preferred
No
Name
Phorbol 12-tiglate 13-decanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Phorbol 12-tiglate 13-decanonate
Role
alias
Source
TCMBank
Preferred
No
Name
Phorbol caprate, tiglate
Role
alias
Source
HERB_v2
Preferred
No
Name
Phorbol caprate, tiglate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phorbol monodecanoate mono(2-methylcrotonate), (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phorbol monodecanoate mono(2-methylcrotonate), (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
Phorbol monodecanoate mono(2-methylcrotonate), (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
phorbol 13-decanoate 12-tiglate
Role
alias
Source
HERB_v2
Preferred
No
Name
phorbol 13-decanoate 12-tiglate
Role
alias
Source
TCMBank
Preferred
No
Name
phorbol 13-decanoate 12-tiglate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Phorbol Caprate, Tiglate(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl decanoate59086-92-95H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-beta,1b-alpha,4,4a,7a-beta,7b,8,9,9a-decahydro-4a-alpha,7b-beta,9-alpha,9a-beta-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-beta-tetramethyl-, 9a-decanoate 9-(2-methylcrotonate)C09157CHEBI:28366NSC 262642Phorbol 12-tiglate 13-decanoatePhorbol 12-tiglate 13-decanonatePhorbol monodecanoate mono(2-methylcrotonate), (E)-phorbol 13-decanoate 12-tiglate
Cross References
Trusted external identifiers retained for this final record.
Cas
59086-92-9
Herb
HBIN039611HBIN039606
Tcmid
17180
Tcmsp
MOL001625
Sym Map
SMIT04010SMIT17203
Tcm Id
23642
Pub Chem
5281391
Tcmbank
TCMBANKIN004822TCMBANKIN060982
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C35H52O8/c1-8-10-11-12-13-14-15-16-27(37)43-35-28(32(35,6)7)25-18-24(20-36)19-33(40)26(17-22(4)29(33)38)34(25,41)23(5)30(35)42-31(39)21(3)9-2/h9,17-18,23,25-26,28,30,36,40-41H,8,10-16,19-20H2,1-7H3/b21-9+/t23-,25+,26-,28-,30-,33-,34-,35-/m1/s1
Mol Wt
600.7930000000003
Cas Id
59086-92-9
Smiles
CCCCCCCCCC(=O)OC12C(C1(C)C)C3C=C(CC4(C(C3(C(C2OC(=O)C(=CC)C)C)O)C=C(C4=O)C)O)CO
Mol Log P
5.138800000000008
Version
v1,v2
In Ch Ikey
QWYNFKKVBDGBLL-KFWZAFQTSA-N
Ob Score
26.67779926.6777992426.678
Suppress
0
Num Hdonors
3
Drug Likeness
0.122
Num Hacceptors
8
Isomeric Smiles
CCCCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)/C(=C/C)/C)C)O)C=C(C4=O)C)O)CO
Molecule Weight
600.87
Canonical Smiles
CCCCCCCCCC(=O)OC12C(C1(C)C)C3C=C(CC4(C(C3(C(C2OC(=O)C(=CC)C)C)O)C=C(C4=O)C)O)CO
Herb Alias Names
Phorbol caprate, tiglatePhorbol 12-tiglate 13-decanoatephorbol 13-decanoate 12-tiglatePhorbol monodecanoate mono(2-methylcrotonate), (E)-NSC 262642CHEBI:2836659086-92-95H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-beta,1b-alpha,4,4a,7a-beta,7b,8,9,9a-decahydro-4a-alpha,7b-beta,9-alpha,9a-beta-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-beta-tetramethyl-, 9a-decanoate 9-(2-methylcrotonate)(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl decanoate(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-(((2E)-2-methylbut-2-enoyl)oxy)-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa(3,4)benzo(1,2-e)azulen-9a-yl decanoate
Molecular Weight
600.78
Molecular Formula
C35H52O8
Molecular Formula
C35H52O8
Num Rotatable Bonds
12